============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 48.680 54.485 -19.459 -99.200 -91.000 HIS 5 0.900 48.370 55.209 -12.797 -99.200 -91.000 HIS 44 0.900 40.405 60.878 -11.820 -99.200 -91.000 PHE 47 1.000 48.075 59.244 -7.886 -99.200 -91.000 TRP 50 1.040 41.831 71.379 -5.557 -99.200 -91.000 TRP6 50 1.020 40.265 73.065 -5.023 -99.200 -91.000 PHE 86 1.000 57.574 67.389 -10.439 -99.200 -91.000 HIS 98 0.900 69.382 69.638 16.989 -99.200 -91.000 HIS 119 0.900 62.363 50.051 -9.943 -99.200 -91.000 PHE 120 1.000 62.126 56.716 -11.534 -99.200 -91.000 PHE 125 1.000 71.984 60.874 -9.535 -99.200 -91.000 PHE 131 1.000 72.272 76.949 -4.373 -99.200 -91.000 HIS 149 0.900 66.344 72.612 13.339 -99.200 -91.000 PHE 159 1.000 54.455 55.547 10.621 -99.200 -91.000 TYR 160 0.840 53.836 50.940 11.904 -99.200 -91.000 TYR 166 0.840 62.972 47.731 18.094 -99.200 -91.000 TYR 169 0.840 51.152 40.018 15.149 -99.200 -91.000 PHE 177 1.000 65.839 49.230 7.430 -99.200 -91.000 TRP 184 1.040 69.207 55.805 9.611 -99.200 -91.000 TRP6 184 1.020 70.876 55.335 7.998 -99.200 -91.000 TYR 192 0.840 63.719 57.025 10.535 -99.200 -91.000 HIS 237 0.900 53.153 79.140 11.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dpsA1 SER 1004 HA -0.05 -0.11 -0.09 -0.75 4.49 3.49 3dpsA1 SER 1004 HB2 -0.06 -0.06 -0.25 -0.04 3.95 3.54 3dpsA1 SER 1004 HB3 -0.07 0.08 -0.27 -0.04 3.93 3.63 3dpsA1 ASP 1005 H -0.04 0.51 0.20 -0.55 8.40 8.52 3dpsA1 ASP 1005 HA -0.06 0.19 0.67 -0.75 4.63 4.67 3dpsA1 ASP 1005 HB2 -0.02 0.03 0.13 -0.04 2.71 2.82 3dpsA1 ASP 1005 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 3dpsA1 VAL 1006 H -0.06 0.14 -0.05 -0.55 8.24 7.72 3dpsA1 VAL 1006 HA 0.03 0.27 0.93 -0.75 4.13 4.61 3dpsA1 VAL 1006 HB 0.06 -0.12 0.06 -0.04 2.12 2.08 3dpsA1 VAL 1006 HG13 0.03 0.06 -0.18 -0.04 0.97 0.84 3dpsA1 VAL 1006 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.87 3dpsA1 PHE 1007 H 0.33 0.17 0.12 -0.55 8.34 8.41 3dpsA1 PHE 1007 HA -0.12 0.16 0.21 -0.75 4.62 4.11 3dpsA1 PHE 1007 HB2 0.04 -0.04 0.12 -0.04 3.15 3.22 3dpsA1 PHE 1007 HB3 -0.35 0.02 -0.03 -0.04 3.06 2.66 3dpsA1 PHE 1007 HD2 -0.06 -0.02 0.04 -0.04 7.28 7.19 3dpsA1 PHE 1007 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 3dpsA1 PHE 1007 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 3dpsA1 HIS 1008 H 0.14 -0.07 -0.17 -0.55 8.41 7.76 3dpsA1 HIS 1008 HA 0.04 0.30 0.94 -0.75 4.63 5.16 3dpsA1 HIS 1008 HB2 -0.20 -0.01 -0.04 -0.04 3.26 2.97 3dpsA1 HIS 1008 HB3 0.05 0.02 -0.08 -0.04 3.20 3.15 3dpsA1 HIS 1008 HD2 0.19 -0.01 -0.05 -0.04 6.97 7.05 3dpsA1 HIS 1008 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 3dpsA1 LEU 1009 H -0.01 -0.02 -0.04 -0.55 8.37 7.75 3dpsA1 LEU 1009 HA 0.07 0.15 0.24 -0.75 4.35 4.06 3dpsA1 LEU 1009 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.45 3dpsA1 LEU 1009 HB3 0.03 0.08 -0.07 -0.04 1.64 1.63 3dpsA1 LEU 1009 HG -0.14 -0.12 -0.03 -0.04 1.64 1.32 3dpsA1 LEU 1009 HD13 -0.03 0.05 -0.13 -0.04 0.93 0.78 3dpsA1 LEU 1009 HD23 -0.43 0.01 -0.14 -0.04 0.89 0.29 3dpsA1 GLY 1010 H -0.09 0.08 -0.42 -0.55 8.43 7.45 3dpsA1 GLY 1010 HA2 -0.16 0.10 0.17 -0.51 4.01 3.60 3dpsA1 GLY 1010 HA3 -0.28 0.09 0.36 -0.51 4.01 3.67 3dpsA1 LEU 1011 H -0.02 -0.00 -0.13 -0.55 8.37 7.67 3dpsA1 LEU 1011 HA 0.01 0.26 0.88 -0.75 4.35 4.74 3dpsA1 LEU 1011 HB2 0.01 -0.08 -0.15 -0.04 1.64 1.39 3dpsA1 LEU 1011 HB3 0.01 0.11 -0.06 -0.04 1.64 1.66 3dpsA1 LEU 1011 HG 0.05 -0.02 -0.52 -0.04 1.64 1.11 3dpsA1 LEU 1011 HD13 0.04 0.00 -0.17 -0.04 0.93 0.76 3dpsA1 LEU 1011 HD23 0.05 0.06 -0.22 -0.04 0.89 0.73 3dpsA1 THR 1012 H -0.01 0.21 0.15 -0.55 8.28 8.08 3dpsA1 THR 1012 HA -0.02 0.09 0.89 -0.75 4.39 4.60 3dpsA1 THR 1012 HB -0.02 0.00 0.13 -0.04 4.32 4.40 3dpsA1 THR 1012 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.15 3dpsA1 LYS 1013 H -0.01 0.20 0.14 -0.55 8.42 8.19 3dpsA1 LYS 1013 HA -0.00 0.19 0.44 -0.75 4.32 4.20 3dpsA1 LYS 1013 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 3dpsA1 LYS 1013 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 3dpsA1 LYS 1013 HG2 -0.00 -0.07 -0.04 -0.04 1.46 1.30 3dpsA1 LYS 1013 HG3 0.00 0.24 0.12 -0.04 1.46 1.77 3dpsA1 LYS 1013 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 3dpsA1 LYS 1013 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 3dpsA1 LYS 1013 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.88 3dpsA1 LYS 1013 HE3 0.00 0.15 -0.22 -0.04 2.99 2.89 3dpsA1 ASN 1014 H -0.01 0.06 -0.14 -0.55 8.53 7.89 3dpsA1 ASN 1014 HA -0.01 0.10 0.37 -0.75 4.76 4.47 3dpsA1 ASN 1014 HB2 -0.01 0.01 0.08 -0.04 2.88 2.92 3dpsA1 ASN 1014 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.73 3dpsA1 ASN 1014 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 3dpsA1 ASN 1014 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.73 3dpsA1 ASP 1015 H -0.01 0.09 -0.42 -0.55 8.40 7.51 3dpsA1 ASP 1015 HA -0.01 0.07 0.40 -0.75 4.63 4.33 3dpsA1 ASP 1015 HB2 -0.00 0.15 0.08 -0.04 2.71 2.90 3dpsA1 ASP 1015 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 3dpsA1 LEU 1016 H -0.00 0.35 -0.33 -0.55 8.37 7.84 3dpsA1 LEU 1016 HA 0.00 0.08 0.35 -0.75 4.35 4.03 3dpsA1 LEU 1016 HB2 -0.00 0.21 0.15 -0.04 1.64 1.95 3dpsA1 LEU 1016 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 3dpsA1 LEU 1016 HG 0.00 -0.04 -0.07 -0.04 1.64 1.49 3dpsA1 LEU 1016 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 3dpsA1 LEU 1016 HD23 -0.01 0.05 -0.12 -0.04 0.89 0.77 3dpsA1 GLN 1017 H -0.01 0.30 -0.37 -0.55 8.47 7.85 3dpsA1 GLN 1017 HA -0.01 0.00 0.31 -0.75 4.36 3.92 3dpsA1 GLN 1017 HB2 -0.00 0.13 -0.06 -0.04 2.15 2.18 3dpsA1 GLN 1017 HB3 -0.00 -0.06 0.18 -0.04 2.02 2.09 3dpsA1 GLN 1017 HG2 -0.01 0.19 -0.24 -0.04 2.40 2.29 3dpsA1 GLN 1017 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.24 3dpsA1 GLN 1017 HE21 -0.01 -0.12 0.00 -0.04 6.97 6.80 3dpsA1 GLN 1017 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 3dpsA1 GLY 1018 H -0.01 0.10 -0.24 -0.55 8.43 7.74 3dpsA1 GLY 1018 HA2 -0.01 0.02 0.25 -0.51 4.01 3.75 3dpsA1 GLY 1018 HA3 -0.01 0.04 0.39 -0.51 4.01 3.93 3dpsA1 ALA 1019 H -0.01 0.30 -0.51 -0.55 8.40 7.64 3dpsA1 ALA 1019 HA -0.02 0.17 0.45 -0.75 4.34 4.19 3dpsA1 ALA 1019 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 3dpsA1 GLN 1020 H -0.04 0.13 0.28 -0.55 8.47 8.29 3dpsA1 GLN 1020 HA -0.07 0.28 0.79 -0.75 4.36 4.61 3dpsA1 GLN 1020 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 3dpsA1 GLN 1020 HB3 -0.04 -0.11 0.25 -0.04 2.02 2.07 3dpsA1 GLN 1020 HG2 -0.03 0.21 0.01 -0.04 2.40 2.55 3dpsA1 GLN 1020 HG3 -0.02 0.23 -0.34 -0.04 2.39 2.22 3dpsA1 GLN 1020 HE21 -0.00 -0.09 0.03 -0.04 6.97 6.86 3dpsA1 GLN 1020 HE22 -0.01 0.07 0.03 -0.04 7.69 7.74 3dpsA1 LEU 1021 H -0.07 0.16 0.23 -0.55 8.37 8.15 3dpsA1 LEU 1021 HA -0.18 0.24 0.99 -0.75 4.35 4.65 3dpsA1 LEU 1021 HB2 -0.06 0.07 -0.05 -0.04 1.64 1.56 3dpsA1 LEU 1021 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.63 3dpsA1 LEU 1021 HG -0.08 0.07 -0.07 -0.04 1.64 1.51 3dpsA1 LEU 1021 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.74 3dpsA1 LEU 1021 HD23 -0.04 -0.03 -0.38 -0.04 0.89 0.41 3dpsA1 ALA 1022 H -0.29 0.73 0.35 -0.55 8.40 8.65 3dpsA1 ALA 1022 HA -0.06 0.31 1.02 -0.75 4.34 4.86 3dpsA1 ALA 1022 HB3 -0.15 -0.01 -0.09 -0.04 1.41 1.12 3dpsA1 ILE 1023 H 0.00 0.70 0.35 -0.55 8.25 8.76 3dpsA1 ILE 1023 HA 0.03 0.17 0.94 -0.75 4.18 4.57 3dpsA1 ILE 1023 HB 0.01 -0.01 0.16 -0.04 1.89 2.00 3dpsA1 ILE 1023 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 3dpsA1 ILE 1023 HG13 -0.01 0.01 -0.15 -0.04 1.21 1.03 3dpsA1 ILE 1023 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3dpsA1 ILE 1023 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.65 3dpsA1 VAL 1024 H 0.06 0.64 0.16 -0.55 8.24 8.55 3dpsA1 VAL 1024 HA 0.08 0.46 1.11 -0.75 4.13 5.02 3dpsA1 VAL 1024 HB 0.10 -0.01 -0.04 -0.04 2.12 2.14 3dpsA1 VAL 1024 HG13 0.21 0.02 -0.32 -0.04 0.97 0.84 3dpsA1 VAL 1024 HG23 0.12 -0.04 -0.13 -0.04 0.95 0.86 3dpsA1 PRO 1025 HA 0.02 0.27 0.79 -0.51 4.44 5.01 3dpsA1 PRO 1025 HB2 0.00 -0.16 0.01 -0.04 2.28 2.09 3dpsA1 PRO 1025 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 3dpsA1 PRO 1025 HG2 0.02 -0.03 -0.26 -0.04 2.03 1.73 3dpsA1 PRO 1025 HG3 -0.01 0.07 -0.20 -0.04 2.03 1.85 3dpsA1 PRO 1025 HD2 0.06 0.29 -0.12 -0.04 3.68 3.87 3dpsA1 PRO 1025 HD3 0.03 0.15 -0.25 -0.04 3.65 3.55 3dpsA1 GLY 1026 H 0.01 0.17 0.24 -0.55 8.43 8.30 3dpsA1 GLY 1026 HA2 0.02 0.11 0.65 -0.51 4.01 4.28 3dpsA1 GLY 1026 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 3dpsA1 ASP 1027 H -0.00 0.09 0.04 -0.55 8.40 7.98 3dpsA1 ASP 1027 HA -0.02 0.21 0.52 -0.75 4.63 4.59 3dpsA1 ASP 1027 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 3dpsA1 ASP 1027 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.74 3dpsA1 PRO 1028 HA 0.04 0.11 0.44 -0.51 4.44 4.51 3dpsA1 PRO 1028 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 3dpsA1 PRO 1028 HB3 0.04 0.08 0.04 -0.04 2.02 2.14 3dpsA1 PRO 1028 HG2 -0.03 0.05 0.11 -0.04 2.03 2.12 3dpsA1 PRO 1028 HG3 -0.03 0.26 0.15 -0.04 2.03 2.38 3dpsA1 PRO 1028 HD2 -0.03 0.03 0.25 -0.04 3.68 3.90 3dpsA1 PRO 1028 HD3 -0.03 0.29 0.41 -0.04 3.65 4.27 3dpsA1 GLU 1029 H -0.01 0.10 -0.26 -0.55 8.60 7.88 3dpsA1 GLU 1029 HA -0.02 0.10 0.32 -0.75 4.29 3.94 3dpsA1 GLU 1029 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.97 3dpsA1 GLU 1029 HB3 -0.03 0.04 -0.08 -0.04 1.99 1.88 3dpsA1 GLU 1029 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 3dpsA1 GLU 1029 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 3dpsA1 ARG 1030 H -0.03 0.47 -0.45 -0.55 8.46 7.89 3dpsA1 ARG 1030 HA -0.07 0.12 0.51 -0.75 4.34 4.14 3dpsA1 ARG 1030 HB2 -0.04 -0.10 0.02 -0.04 1.90 1.74 3dpsA1 ARG 1030 HB3 -0.03 0.07 0.01 -0.04 1.80 1.80 3dpsA1 ARG 1030 HG2 -0.05 0.04 -0.02 -0.04 1.67 1.59 3dpsA1 ARG 1030 HG3 -0.06 0.01 0.03 -0.04 1.67 1.61 3dpsA1 ARG 1030 HD2 -0.03 0.06 -0.07 -0.04 3.22 3.13 3dpsA1 ARG 1030 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 3dpsA1 VAL 1031 H -0.07 0.49 -0.25 -0.55 8.24 7.87 3dpsA1 VAL 1031 HA -0.10 0.05 0.25 -0.75 4.13 3.57 3dpsA1 VAL 1031 HB -0.05 0.06 0.09 -0.04 2.12 2.18 3dpsA1 VAL 1031 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.64 3dpsA1 VAL 1031 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 3dpsA1 GLU 1032 H -0.40 0.21 -0.11 -0.55 8.60 7.75 3dpsA1 GLU 1032 HA -1.62 0.08 0.28 -0.75 4.29 2.28 3dpsA1 GLU 1032 HB2 -0.79 0.02 0.03 -0.04 2.09 1.31 3dpsA1 GLU 1032 HB3 -0.40 0.01 0.02 -0.04 1.99 1.58 3dpsA1 GLU 1032 HG2 -0.55 0.01 -0.26 -0.04 2.34 1.50 3dpsA1 GLU 1032 HG3 -1.79 0.02 -0.04 -0.04 2.34 0.49 3dpsA1 LYS 1033 H -0.26 0.13 -0.35 -0.55 8.42 7.39 3dpsA1 LYS 1033 HA -0.17 0.06 0.33 -0.75 4.32 3.78 3dpsA1 LYS 1033 HB2 -0.12 0.07 0.04 -0.04 1.87 1.82 3dpsA1 LYS 1033 HB3 -0.10 0.01 -0.10 -0.04 1.79 1.57 3dpsA1 LYS 1033 HG2 -0.12 -0.02 -0.00 -0.04 1.46 1.29 3dpsA1 LYS 1033 HG3 -0.08 -0.03 -0.02 -0.04 1.46 1.29 3dpsA1 LYS 1033 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 3dpsA1 LYS 1033 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.56 3dpsA1 LYS 1033 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 3dpsA1 LYS 1033 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 3dpsA1 ILE 1034 H -0.17 0.37 -0.28 -0.55 8.25 7.62 3dpsA1 ILE 1034 HA -0.07 0.05 0.49 -0.75 4.18 3.90 3dpsA1 ILE 1034 HB -0.09 0.13 0.11 -0.04 1.89 1.99 3dpsA1 ILE 1034 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.34 3dpsA1 ILE 1034 HG13 -0.07 0.05 0.00 -0.04 1.21 1.14 3dpsA1 ILE 1034 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 3dpsA1 ILE 1034 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.66 3dpsA1 ALA 1035 H -0.25 0.47 -0.07 -0.55 8.40 8.00 3dpsA1 ALA 1035 HA -0.02 0.03 0.25 -0.75 4.34 3.84 3dpsA1 ALA 1035 HB3 -0.12 0.01 -0.02 -0.04 1.41 1.23 3dpsA1 ALA 1036 H -0.19 0.37 -0.43 -0.55 8.40 7.60 3dpsA1 ALA 1036 HA -0.03 0.06 0.32 -0.75 4.34 3.94 3dpsA1 ALA 1036 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 3dpsA1 LEU 1037 H -0.06 0.31 -0.38 -0.55 8.37 7.70 3dpsA1 LEU 1037 HA -0.02 0.00 0.44 -0.75 4.35 4.02 3dpsA1 LEU 1037 HB2 -0.03 0.15 0.05 -0.04 1.64 1.78 3dpsA1 LEU 1037 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 3dpsA1 LEU 1037 HG -0.04 0.09 0.05 -0.04 1.64 1.70 3dpsA1 LEU 1037 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 3dpsA1 LEU 1037 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.77 3dpsA1 MET 1038 H -0.01 0.35 -0.57 -0.55 8.47 7.70 3dpsA1 MET 1038 HA 0.01 0.11 0.80 -0.75 4.52 4.68 3dpsA1 MET 1038 HB2 0.02 0.10 -0.01 -0.04 2.15 2.21 3dpsA1 MET 1038 HB3 0.02 0.03 0.07 -0.04 2.03 2.10 3dpsA1 MET 1038 HG2 0.00 -0.00 -0.17 -0.04 2.63 2.41 3dpsA1 MET 1038 HG3 -0.01 0.01 -0.22 -0.04 2.56 2.30 3dpsA1 MET 1038 HE3 0.01 0.02 -0.22 -0.04 2.10 1.86 3dpsA1 ASP 1039 H 0.02 0.56 0.34 -0.55 8.40 8.77 3dpsA1 ASP 1039 HA 0.02 0.08 0.63 -0.75 4.63 4.61 3dpsA1 ASP 1039 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 3dpsA1 ASP 1039 HB3 0.02 -0.03 0.04 -0.04 2.70 2.68 3dpsA1 LYS 1040 H 0.04 0.10 0.19 -0.55 8.42 8.18 3dpsA1 LYS 1040 HA 0.05 0.01 0.34 -0.75 4.32 3.97 3dpsA1 LYS 1040 HB2 0.03 0.10 -0.07 -0.04 1.87 1.89 3dpsA1 LYS 1040 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 3dpsA1 LYS 1040 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 3dpsA1 LYS 1040 HG3 0.02 -0.10 -0.28 -0.04 1.46 1.06 3dpsA1 LYS 1040 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3dpsA1 LYS 1040 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 3dpsA1 LYS 1040 HE2 0.01 -0.04 -0.15 -0.04 2.99 2.77 3dpsA1 LYS 1040 HE3 0.02 0.06 -0.11 -0.04 2.99 2.92 3dpsA1 PRO 1041 HA 0.25 0.17 0.50 -0.51 4.44 4.84 3dpsA1 PRO 1041 HB2 0.39 -0.09 -0.04 -0.04 2.28 2.50 3dpsA1 PRO 1041 HB3 0.23 -0.06 -0.20 -0.04 2.02 1.95 3dpsA1 PRO 1041 HG2 0.08 -0.05 0.02 -0.04 2.03 2.04 3dpsA1 PRO 1041 HG3 0.07 0.35 -0.10 -0.04 2.03 2.31 3dpsA1 PRO 1041 HD2 0.09 -0.01 0.15 -0.04 3.68 3.87 3dpsA1 PRO 1041 HD3 0.06 0.10 0.00 -0.04 3.65 3.77 3dpsA1 VAL 1042 H 0.26 0.67 0.39 -0.55 8.24 9.00 3dpsA1 VAL 1042 HA -0.16 0.06 0.80 -0.75 4.13 4.08 3dpsA1 VAL 1042 HB -0.03 0.03 0.13 -0.04 2.12 2.21 3dpsA1 VAL 1042 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.60 3dpsA1 VAL 1042 HG23 -0.00 0.05 -0.23 -0.04 0.95 0.73 3dpsA1 LYS 1043 H -0.98 0.13 0.11 -0.55 8.42 7.12 3dpsA1 LYS 1043 HA -1.85 0.04 0.77 -0.75 4.32 2.53 3dpsA1 LYS 1043 HB2 -2.16 -0.05 0.08 -0.04 1.87 -0.30 3dpsA1 LYS 1043 HB3 -0.76 0.00 0.14 -0.04 1.79 1.13 3dpsA1 LYS 1043 HG2 -0.40 0.04 -0.36 -0.04 1.46 0.70 3dpsA1 LYS 1043 HG3 -0.66 0.07 -0.01 -0.04 1.46 0.82 3dpsA1 LYS 1043 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 3dpsA1 LYS 1043 HD3 -0.18 -0.00 -0.06 -0.04 1.68 1.40 3dpsA1 LYS 1043 HE2 -0.09 0.01 -0.17 -0.04 2.99 2.70 3dpsA1 LYS 1043 HE3 0.03 0.04 -0.14 -0.04 2.99 2.88 3dpsA1 LEU 1044 H -0.35 0.52 0.49 -0.55 8.37 8.49 3dpsA1 LEU 1044 HA -0.15 0.12 0.70 -0.75 4.35 4.27 3dpsA1 LEU 1044 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.60 3dpsA1 LEU 1044 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.49 3dpsA1 LEU 1044 HG -0.05 -0.07 -0.08 -0.04 1.64 1.39 3dpsA1 LEU 1044 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.66 3dpsA1 LEU 1044 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 3dpsA1 ALA 1045 H -0.08 0.41 0.36 -0.55 8.40 8.55 3dpsA1 ALA 1045 HA -0.07 0.12 0.69 -0.75 4.34 4.33 3dpsA1 ALA 1045 HB3 0.13 0.03 -0.07 -0.04 1.41 1.46 3dpsA1 SER 1046 H -0.33 0.24 0.09 -0.55 8.46 7.92 3dpsA1 SER 1046 HA 0.03 0.17 0.80 -0.75 4.49 4.74 3dpsA1 SER 1046 HB2 -0.03 0.02 -0.27 -0.04 3.95 3.63 3dpsA1 SER 1046 HB3 -0.12 -0.01 0.09 -0.04 3.93 3.85 3dpsA1 HIS 1047 H 0.17 0.64 0.09 -0.55 8.41 8.77 3dpsA1 HIS 1047 HA 0.07 0.09 0.84 -0.75 4.63 4.87 3dpsA1 HIS 1047 HB2 0.19 0.12 0.06 -0.04 3.26 3.60 3dpsA1 HIS 1047 HB3 0.13 -0.05 0.02 -0.04 3.20 3.27 3dpsA1 HIS 1047 HD2 0.04 -0.06 0.04 -0.04 6.97 6.94 3dpsA1 HIS 1047 HE1 0.01 0.10 0.05 -0.04 7.75 7.87 3dpsA1 ARG 1048 H 0.10 0.14 0.11 -0.55 8.46 8.26 3dpsA1 ARG 1048 HA 0.00 0.04 0.33 -0.75 4.34 3.96 3dpsA1 ARG 1048 HB2 0.05 0.24 -0.05 -0.04 1.90 2.10 3dpsA1 ARG 1048 HB3 -0.18 -0.25 0.28 -0.04 1.80 1.60 3dpsA1 ARG 1048 HG2 0.14 0.03 -0.03 -0.04 1.67 1.76 3dpsA1 ARG 1048 HG3 0.16 0.04 -0.02 -0.04 1.67 1.81 3dpsA1 ARG 1048 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.19 3dpsA1 ARG 1048 HD3 0.04 0.02 0.06 -0.04 3.22 3.30 3dpsA1 GLU 1049 H -0.40 0.14 0.15 -0.55 8.60 7.94 3dpsA1 GLU 1049 HA -0.11 0.13 0.63 -0.75 4.29 4.19 3dpsA1 GLU 1049 HB2 -0.42 0.04 0.09 -0.04 2.09 1.75 3dpsA1 GLU 1049 HB3 -0.19 -0.03 0.22 -0.04 1.99 1.95 3dpsA1 GLU 1049 HG2 -0.14 -0.01 -0.01 -0.04 2.34 2.14 3dpsA1 GLU 1049 HG3 -0.12 -0.07 0.08 -0.04 2.34 2.19 3dpsA1 PHE 1050 H -0.07 0.64 -0.40 -0.55 8.34 7.95 3dpsA1 PHE 1050 HA 0.07 0.23 0.82 -0.75 4.62 4.98 3dpsA1 PHE 1050 HB2 0.13 0.12 0.16 -0.04 3.15 3.52 3dpsA1 PHE 1050 HB3 0.10 0.00 -0.02 -0.04 3.06 3.10 3dpsA1 PHE 1050 HD2 0.09 0.28 -0.12 -0.04 7.28 7.49 3dpsA1 PHE 1050 HE2 0.02 0.08 -0.08 -0.04 7.38 7.36 3dpsA1 PHE 1050 HZ -0.07 -0.02 -0.00 -0.04 7.32 7.19 3dpsA1 THR 1051 H 0.15 0.16 0.01 -0.55 8.28 8.04 3dpsA1 THR 1051 HA 0.15 0.28 1.05 -0.75 4.39 5.12 3dpsA1 THR 1051 HB 0.13 -0.13 0.19 -0.04 4.32 4.47 3dpsA1 THR 1051 HG23 0.33 0.02 -0.13 -0.04 1.22 1.40 3dpsA1 SER 1052 H 0.15 0.70 0.35 -0.55 8.46 9.11 3dpsA1 SER 1052 HA 0.22 0.39 1.31 -0.75 4.49 5.66 3dpsA1 SER 1052 HB2 0.10 0.08 -0.01 -0.04 3.95 4.08 3dpsA1 SER 1052 HB3 0.13 -0.03 -0.10 -0.04 3.93 3.89 3dpsA1 TRP 1053 H 0.35 0.75 0.45 -0.55 7.97 8.97 3dpsA1 TRP 1053 HA 0.01 0.05 1.08 -0.75 4.62 5.01 3dpsA1 TRP 1053 HB2 0.01 -0.04 0.04 -0.04 3.23 3.20 3dpsA1 TRP 1053 HB3 0.01 0.13 -0.02 -0.04 3.23 3.30 3dpsA1 TRP 1053 HD1 0.02 -0.07 -0.58 -0.04 7.22 6.55 3dpsA1 TRP 1053 HE1 0.00 -0.02 -0.10 -0.04 10.20 10.04 3dpsA1 TRP 1053 HE3 0.00 0.07 -0.25 -0.04 7.59 7.38 3dpsA1 TRP 1053 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.34 3dpsA1 TRP 1053 HZ3 -0.00 0.13 -0.27 -0.04 7.13 6.94 3dpsA1 TRP 1053 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 3dpsA1 ARG 1054 H 0.08 0.73 0.42 -0.55 8.46 9.13 3dpsA1 ARG 1054 HA 0.09 0.23 1.12 -0.75 4.34 5.03 3dpsA1 ARG 1054 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 3dpsA1 ARG 1054 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 3dpsA1 ARG 1054 HG2 0.03 0.10 0.19 -0.04 1.67 1.95 3dpsA1 ARG 1054 HG3 0.02 -0.06 0.08 -0.04 1.67 1.68 3dpsA1 ARG 1054 HD2 0.01 0.05 -0.11 -0.04 3.22 3.12 3dpsA1 ARG 1054 HD3 0.00 0.29 0.05 -0.04 3.22 3.52 3dpsA1 ALA 1055 H 0.06 0.67 0.39 -0.55 8.40 8.97 3dpsA1 ALA 1055 HA 0.08 0.34 0.47 -0.75 4.34 4.48 3dpsA1 ALA 1055 HB3 0.08 -0.04 -0.08 -0.04 1.41 1.32 3dpsA1 GLU 1056 H 0.04 0.48 0.22 -0.55 8.60 8.79 3dpsA1 GLU 1056 HA 0.01 0.33 0.94 -0.75 4.29 4.82 3dpsA1 GLU 1056 HB2 0.02 0.08 -0.28 -0.04 2.09 1.87 3dpsA1 GLU 1056 HB3 0.02 -0.06 -0.05 -0.04 1.99 1.86 3dpsA1 GLU 1056 HG2 0.01 -0.25 -0.30 -0.04 2.34 1.76 3dpsA1 GLU 1056 HG3 0.01 0.09 -0.38 -0.04 2.34 2.01 3dpsA1 LEU 1057 H 0.01 0.86 0.23 -0.55 8.37 8.92 3dpsA1 LEU 1057 HA 0.00 0.08 0.94 -0.75 4.35 4.62 3dpsA1 LEU 1057 HB2 0.00 -0.01 -0.18 -0.04 1.64 1.41 3dpsA1 LEU 1057 HB3 -0.00 0.07 0.04 -0.04 1.64 1.70 3dpsA1 LEU 1057 HG -0.00 0.00 -0.08 -0.04 1.64 1.52 3dpsA1 LEU 1057 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3dpsA1 LEU 1057 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 3dpsA1 ASP 1058 H 0.00 0.18 0.13 -0.55 8.40 8.16 3dpsA1 ASP 1058 HA 0.00 0.02 0.33 -0.75 4.63 4.23 3dpsA1 ASP 1058 HB2 -0.00 0.16 -0.12 -0.04 2.71 2.71 3dpsA1 ASP 1058 HB3 -0.00 0.02 0.24 -0.04 2.70 2.91 3dpsA1 GLY 1059 H 0.00 -0.00 -0.48 -0.55 8.43 7.41 3dpsA1 GLY 1059 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 3dpsA1 GLY 1059 HA3 0.00 0.11 0.43 -0.51 4.01 4.05 3dpsA1 LYS 1060 H 0.00 0.49 -0.29 -0.55 8.42 8.06 3dpsA1 LYS 1060 HA -0.00 0.19 1.00 -0.75 4.32 4.75 3dpsA1 LYS 1060 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 3dpsA1 LYS 1060 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 3dpsA1 LYS 1060 HG2 -0.00 0.03 -0.08 -0.04 1.46 1.37 3dpsA1 LYS 1060 HG3 -0.00 0.03 -0.14 -0.04 1.46 1.31 3dpsA1 LYS 1060 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3dpsA1 LYS 1060 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 3dpsA1 LYS 1060 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3dpsA1 LYS 1060 HE3 -0.00 0.08 0.01 -0.04 2.99 3.04 3dpsA1 ALA 1061 H -0.00 0.19 0.14 -0.55 8.40 8.18 3dpsA1 ALA 1061 HA 0.01 0.20 0.70 -0.75 4.34 4.49 3dpsA1 ALA 1061 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3dpsA1 VAL 1062 H 0.02 0.69 0.40 -0.55 8.24 8.80 3dpsA1 VAL 1062 HA -0.02 0.15 0.94 -0.75 4.13 4.45 3dpsA1 VAL 1062 HB 0.01 -0.08 -0.13 -0.04 2.12 1.89 3dpsA1 VAL 1062 HG13 -0.00 -0.00 -0.21 -0.04 0.97 0.72 3dpsA1 VAL 1062 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.69 3dpsA1 ILE 1063 H -0.02 0.59 0.38 -0.55 8.25 8.65 3dpsA1 ILE 1063 HA 0.05 0.29 1.18 -0.75 4.18 4.95 3dpsA1 ILE 1063 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 3dpsA1 ILE 1063 HG12 -0.01 -0.02 -0.19 -0.04 1.49 1.23 3dpsA1 ILE 1063 HG13 0.00 -0.02 -0.10 -0.04 1.21 1.04 3dpsA1 ILE 1063 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.73 3dpsA1 ILE 1063 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 3dpsA1 VAL 1064 H 0.12 0.72 0.34 -0.55 8.24 8.88 3dpsA1 VAL 1064 HA 0.05 0.30 0.90 -0.75 4.13 4.63 3dpsA1 VAL 1064 HB 0.09 -0.10 0.11 -0.04 2.12 2.18 3dpsA1 VAL 1064 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 3dpsA1 VAL 1064 HG23 0.03 0.01 -0.25 -0.04 0.95 0.70 3dpsA1 CYS 1065 H 0.08 0.64 0.27 -0.55 8.50 8.95 3dpsA1 CYS 1065 HA 0.15 0.35 1.03 -0.75 4.58 5.35 3dpsA1 CYS 1065 HB2 0.11 -0.01 -0.27 -0.04 2.97 2.76 3dpsA1 CYS 1065 HB3 0.11 -0.03 -0.08 -0.04 2.97 2.94 3dpsA1 SER 1066 H 0.15 0.32 0.23 -0.55 8.46 8.61 3dpsA1 SER 1066 HA 0.09 0.36 0.57 -0.75 4.49 4.76 3dpsA1 SER 1066 HB2 0.04 0.07 -0.07 -0.04 3.95 3.95 3dpsA1 SER 1066 HB3 0.05 -0.11 -0.35 -0.04 3.93 3.48 3dpsA1 THR 1067 H 0.08 0.27 0.34 -0.55 8.28 8.42 3dpsA1 THR 1067 HA 0.27 0.17 0.71 -0.75 4.39 4.78 3dpsA1 THR 1067 HB 0.08 -0.14 -0.04 -0.04 4.32 4.18 3dpsA1 THR 1067 HG23 0.08 0.03 -0.16 -0.04 1.22 1.13 3dpsA1 GLY 1068 H 0.01 0.34 0.23 -0.55 8.43 8.46 3dpsA1 GLY 1068 HA2 -0.08 0.03 0.41 -0.51 4.01 3.85 3dpsA1 GLY 1068 HA3 -0.12 0.08 0.67 -0.51 4.01 4.13 3dpsA1 ILE 1069 H -0.05 0.13 0.16 -0.55 8.25 7.93 3dpsA1 ILE 1069 HA -0.01 0.07 0.71 -0.75 4.18 4.20 3dpsA1 ILE 1069 HB -0.03 0.02 0.16 -0.04 1.89 1.99 3dpsA1 ILE 1069 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 3dpsA1 ILE 1069 HG13 -0.04 -0.04 -0.08 -0.04 1.21 1.01 3dpsA1 ILE 1069 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3dpsA1 ILE 1069 HD13 -0.06 0.01 0.01 -0.04 0.88 0.80 3dpsA1 GLY 1070 H 0.01 0.06 0.04 -0.55 8.43 7.99 3dpsA1 GLY 1070 HA2 0.01 0.16 0.36 -0.51 4.01 4.03 3dpsA1 GLY 1070 HA3 0.01 0.13 0.38 -0.51 4.01 4.01 3dpsA1 GLY 1071 H 0.02 0.16 0.22 -0.55 8.43 8.28 3dpsA1 GLY 1071 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 3dpsA1 GLY 1071 HA3 0.03 -0.09 0.37 -0.51 4.01 3.81 3dpsA1 PRO 1072 HA -0.00 0.11 0.45 -0.51 4.44 4.49 3dpsA1 PRO 1072 HB2 0.00 0.07 0.05 -0.04 2.28 2.36 3dpsA1 PRO 1072 HB3 -0.02 0.10 0.07 -0.04 2.02 2.13 3dpsA1 PRO 1072 HG2 0.01 0.11 0.09 -0.04 2.03 2.19 3dpsA1 PRO 1072 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 3dpsA1 PRO 1072 HD2 0.01 0.15 0.02 -0.04 3.68 3.82 3dpsA1 PRO 1072 HD3 0.02 -0.08 0.21 -0.04 3.65 3.76 3dpsA1 SER 1073 H 0.02 0.18 -0.19 -0.55 8.46 7.92 3dpsA1 SER 1073 HA 0.10 0.02 0.44 -0.75 4.49 4.30 3dpsA1 SER 1073 HB2 0.01 -0.06 0.09 -0.04 3.95 3.94 3dpsA1 SER 1073 HB3 0.03 0.11 -0.19 -0.04 3.93 3.84 3dpsA1 THR 1074 H 0.04 0.40 -0.27 -0.55 8.28 7.90 3dpsA1 THR 1074 HA 0.07 0.10 0.33 -0.75 4.39 4.14 3dpsA1 THR 1074 HB -0.01 -0.05 0.08 -0.04 4.32 4.31 3dpsA1 THR 1074 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.95 3dpsA1 SER 1075 H 0.00 0.64 -0.17 -0.55 8.46 8.38 3dpsA1 SER 1075 HA -0.12 0.02 0.30 -0.75 4.49 3.93 3dpsA1 SER 1075 HB2 0.20 0.02 -0.01 -0.04 3.95 4.12 3dpsA1 SER 1075 HB3 0.09 -0.06 0.04 -0.04 3.93 3.95 3dpsA1 ILE 1076 H -0.02 0.39 -0.29 -0.55 8.25 7.79 3dpsA1 ILE 1076 HA -0.09 0.02 0.43 -0.75 4.18 3.79 3dpsA1 ILE 1076 HB -0.05 0.22 0.17 -0.04 1.89 2.19 3dpsA1 ILE 1076 HG12 -0.21 -0.04 0.01 -0.04 1.49 1.21 3dpsA1 ILE 1076 HG13 -0.09 0.07 0.06 -0.04 1.21 1.22 3dpsA1 ILE 1076 HG23 -0.52 -0.02 -0.17 -0.04 0.93 0.17 3dpsA1 ILE 1076 HD13 -0.24 -0.02 -0.03 -0.04 0.88 0.54 3dpsA1 ALA 1077 H -0.05 0.50 -0.10 -0.55 8.40 8.21 3dpsA1 ALA 1077 HA -0.30 -0.04 0.32 -0.75 4.34 3.56 3dpsA1 ALA 1077 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 3dpsA1 VAL 1078 H -0.09 0.65 -0.15 -0.55 8.24 8.10 3dpsA1 VAL 1078 HA -0.10 0.04 0.27 -0.75 4.13 3.58 3dpsA1 VAL 1078 HB -0.27 0.03 0.03 -0.04 2.12 1.86 3dpsA1 VAL 1078 HG13 -0.79 0.01 -0.23 -0.04 0.97 -0.08 3dpsA1 VAL 1078 HG23 -0.29 0.02 -0.08 -0.04 0.95 0.55 3dpsA1 GLU 1079 H -0.09 0.62 -0.16 -0.55 8.60 8.43 3dpsA1 GLU 1079 HA -0.03 0.08 0.32 -0.75 4.29 3.90 3dpsA1 GLU 1079 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 3dpsA1 GLU 1079 HB3 0.01 0.06 0.10 -0.04 1.99 2.11 3dpsA1 GLU 1079 HG2 -0.03 0.15 0.20 -0.04 2.34 2.63 3dpsA1 GLU 1079 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.06 3dpsA1 GLU 1080 H -0.03 0.53 -0.22 -0.55 8.60 8.33 3dpsA1 GLU 1080 HA 0.04 0.05 0.54 -0.75 4.29 4.17 3dpsA1 GLU 1080 HB2 -0.07 0.14 0.11 -0.04 2.09 2.23 3dpsA1 GLU 1080 HB3 0.00 -0.12 0.00 -0.04 1.99 1.84 3dpsA1 GLU 1080 HG2 0.08 0.00 0.04 -0.04 2.34 2.42 3dpsA1 GLU 1080 HG3 -0.01 0.26 0.09 -0.04 2.34 2.65 3dpsA1 LEU 1081 H 0.05 0.64 -0.11 -0.55 8.37 8.41 3dpsA1 LEU 1081 HA 0.06 -0.01 0.37 -0.75 4.35 4.02 3dpsA1 LEU 1081 HB2 0.35 0.12 0.07 -0.04 1.64 2.14 3dpsA1 LEU 1081 HB3 0.16 -0.04 -0.12 -0.04 1.64 1.59 3dpsA1 LEU 1081 HG 0.07 0.06 -0.01 -0.04 1.64 1.71 3dpsA1 LEU 1081 HD13 0.20 -0.02 -0.21 -0.04 0.93 0.85 3dpsA1 LEU 1081 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.75 3dpsA1 ALA 1082 H 0.17 0.57 -0.27 -0.55 8.40 8.32 3dpsA1 ALA 1082 HA 0.16 0.27 0.48 -0.75 4.34 4.50 3dpsA1 ALA 1082 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 3dpsA1 GLN 1083 H 0.06 0.44 -0.21 -0.55 8.47 8.21 3dpsA1 GLN 1083 HA 0.04 0.03 0.50 -0.75 4.36 4.18 3dpsA1 GLN 1083 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 3dpsA1 GLN 1083 HB3 0.04 -0.07 0.05 -0.04 2.02 2.00 3dpsA1 GLN 1083 HG2 0.05 -0.05 0.06 -0.04 2.40 2.42 3dpsA1 GLN 1083 HG3 0.05 0.33 0.15 -0.04 2.39 2.88 3dpsA1 GLN 1083 HE21 0.07 -0.11 -0.04 -0.04 6.97 6.85 3dpsA1 GLN 1083 HE22 0.05 0.04 -0.07 -0.04 7.69 7.67 3dpsA1 LEU 1084 H 0.04 0.32 -0.49 -0.55 8.37 7.70 3dpsA1 LEU 1084 HA 0.01 0.03 0.52 -0.75 4.35 4.16 3dpsA1 LEU 1084 HB2 0.02 0.09 0.04 -0.04 1.64 1.74 3dpsA1 LEU 1084 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 3dpsA1 LEU 1084 HG 0.02 0.16 -0.13 -0.04 1.64 1.65 3dpsA1 LEU 1084 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 3dpsA1 LEU 1084 HD23 0.00 -0.02 -0.30 -0.04 0.89 0.53 3dpsA1 GLY 1085 H 0.03 0.40 -0.60 -0.55 8.43 7.72 3dpsA1 GLY 1085 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 3dpsA1 GLY 1085 HA3 -0.00 0.11 0.67 -0.51 4.01 4.27 3dpsA1 ILE 1086 H -0.01 0.41 -0.04 -0.55 8.25 8.05 3dpsA1 ILE 1086 HA -0.14 0.03 0.43 -0.75 4.18 3.74 3dpsA1 ILE 1086 HB -0.16 -0.06 -0.36 -0.04 1.89 1.28 3dpsA1 ILE 1086 HG12 -0.06 0.13 -0.18 -0.04 1.49 1.35 3dpsA1 ILE 1086 HG13 -0.14 -0.11 -0.22 -0.04 1.21 0.70 3dpsA1 ILE 1086 HG23 -0.96 -0.05 -0.36 -0.04 0.93 -0.48 3dpsA1 ILE 1086 HD13 -0.12 0.02 -0.51 -0.04 0.88 0.23 3dpsA1 ARG 1087 H -0.15 0.51 0.35 -0.55 8.46 8.62 3dpsA1 ARG 1087 HA 0.06 0.18 0.92 -0.75 4.34 4.74 3dpsA1 ARG 1087 HB2 -0.02 0.06 0.16 -0.04 1.90 2.05 3dpsA1 ARG 1087 HB3 0.02 -0.07 0.19 -0.04 1.80 1.90 3dpsA1 ARG 1087 HG2 0.03 0.01 -0.06 -0.04 1.67 1.60 3dpsA1 ARG 1087 HG3 -0.01 0.20 -0.27 -0.04 1.67 1.55 3dpsA1 ARG 1087 HD2 -0.00 0.00 0.06 -0.04 3.22 3.23 3dpsA1 ARG 1087 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18 3dpsA1 THR 1088 H -0.26 0.26 0.28 -0.55 8.28 8.01 3dpsA1 THR 1088 HA 0.04 0.26 1.02 -0.75 4.39 4.95 3dpsA1 THR 1088 HB -0.08 -0.00 0.21 -0.04 4.32 4.40 3dpsA1 THR 1088 HG23 -0.01 -0.03 -0.18 -0.04 1.22 0.96 3dpsA1 PHE 1089 H 0.20 0.67 0.33 -0.55 8.34 8.99 3dpsA1 PHE 1089 HA -0.00 0.31 1.03 -0.75 4.62 5.20 3dpsA1 PHE 1089 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.18 3dpsA1 PHE 1089 HB3 -0.01 -0.06 -0.10 -0.04 3.06 2.86 3dpsA1 PHE 1089 HD2 -0.01 0.04 -0.23 -0.04 7.28 7.04 3dpsA1 PHE 1089 HE2 -0.02 0.06 -0.23 -0.04 7.38 7.15 3dpsA1 PHE 1089 HZ -0.02 0.07 -0.22 -0.04 7.32 7.11 3dpsA1 LEU 1090 H 0.06 0.72 0.35 -0.55 8.37 8.95 3dpsA1 LEU 1090 HA 0.06 0.13 1.04 -0.75 4.35 4.83 3dpsA1 LEU 1090 HB2 0.02 -0.00 0.12 -0.04 1.64 1.74 3dpsA1 LEU 1090 HB3 0.02 0.00 -0.08 -0.04 1.64 1.54 3dpsA1 LEU 1090 HG 0.00 0.01 -0.30 -0.04 1.64 1.32 3dpsA1 LEU 1090 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 3dpsA1 LEU 1090 HD23 0.01 0.00 -0.15 -0.04 0.89 0.72 3dpsA1 ARG 1091 H 0.04 0.68 0.31 -0.55 8.46 8.94 3dpsA1 ARG 1091 HA 0.05 0.22 0.66 -0.75 4.34 4.51 3dpsA1 ARG 1091 HB2 0.03 0.01 0.04 -0.04 1.90 1.93 3dpsA1 ARG 1091 HB3 0.02 0.01 0.23 -0.04 1.80 2.03 3dpsA1 ARG 1091 HG2 0.01 -0.17 -0.12 -0.04 1.67 1.35 3dpsA1 ARG 1091 HG3 0.02 0.01 -0.37 -0.04 1.67 1.28 3dpsA1 ARG 1091 HD2 0.03 0.26 0.15 -0.04 3.22 3.61 3dpsA1 ARG 1091 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 3dpsA1 ILE 1092 H 0.02 0.28 0.05 -0.55 8.25 8.06 3dpsA1 ILE 1092 HA 0.01 0.39 0.97 -0.75 4.18 4.79 3dpsA1 ILE 1092 HB 0.01 0.05 -0.13 -0.04 1.89 1.78 3dpsA1 ILE 1092 HG12 0.00 0.03 -0.02 -0.04 1.49 1.47 3dpsA1 ILE 1092 HG13 0.00 0.07 -0.25 -0.04 1.21 0.99 3dpsA1 ILE 1092 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 3dpsA1 ILE 1092 HD13 -0.01 -0.03 -0.34 -0.04 0.88 0.47 3dpsA1 GLY 1093 H 0.01 0.51 0.38 -0.55 8.43 8.78 3dpsA1 GLY 1093 HA2 0.00 0.06 0.85 -0.51 4.01 4.42 3dpsA1 GLY 1093 HA3 0.01 -0.00 0.32 -0.51 4.01 3.83 3dpsA1 THR 1094 H 0.01 0.17 0.27 -0.55 8.28 8.18 3dpsA1 THR 1094 HA 0.01 0.26 0.87 -0.75 4.39 4.77 3dpsA1 THR 1094 HB 0.01 0.09 0.14 -0.04 4.32 4.52 3dpsA1 THR 1094 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 3dpsA1 THR 1095 H 0.01 0.66 0.36 -0.55 8.28 8.77 3dpsA1 THR 1095 HA 0.03 0.11 0.96 -0.75 4.39 4.73 3dpsA1 THR 1095 HB 0.01 -0.08 -0.40 -0.04 4.32 3.81 3dpsA1 THR 1095 HG23 -0.00 0.01 -0.39 -0.04 1.22 0.80 3dpsA1 GLY 1096 H 0.02 0.15 0.24 -0.55 8.43 8.30 3dpsA1 GLY 1096 HA2 0.01 0.29 1.03 -0.51 4.01 4.83 3dpsA1 GLY 1096 HA3 0.01 -0.01 0.39 -0.51 4.01 3.90 3dpsA1 ALA 1097 H -0.02 0.34 0.41 -0.55 8.40 8.59 3dpsA1 ALA 1097 HA -0.06 0.24 1.05 -0.75 4.34 4.81 3dpsA1 ALA 1097 HB3 -0.09 0.01 0.08 -0.04 1.41 1.37 3dpsA1 ILE 1098 H -0.08 0.64 0.25 -0.55 8.25 8.51 3dpsA1 ILE 1098 HA -0.00 0.10 0.85 -0.75 4.18 4.37 3dpsA1 ILE 1098 HB 0.01 0.01 0.07 -0.04 1.89 1.94 3dpsA1 ILE 1098 HG12 -0.14 -0.05 -0.62 -0.04 1.49 0.64 3dpsA1 ILE 1098 HG13 -0.06 0.20 -0.35 -0.04 1.21 0.96 3dpsA1 ILE 1098 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.60 3dpsA1 ILE 1098 HD13 -0.23 -0.03 -0.28 -0.04 0.88 0.30 3dpsA1 GLN 1099 H -0.10 0.10 0.11 -0.55 8.47 8.04 3dpsA1 GLN 1099 HA 0.00 0.28 0.93 -0.75 4.36 4.82 3dpsA1 GLN 1099 HB2 -0.29 -0.06 0.13 -0.04 2.15 1.89 3dpsA1 GLN 1099 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.93 3dpsA1 GLN 1099 HG2 -0.05 0.04 -0.10 -0.04 2.40 2.25 3dpsA1 GLN 1099 HG3 -0.01 -0.00 -0.10 -0.04 2.39 2.24 3dpsA1 GLN 1099 HE21 0.05 0.33 0.16 -0.04 6.97 7.48 3dpsA1 GLN 1099 HE22 0.02 0.37 -0.21 -0.04 7.69 7.83 3dpsA1 PRO 1100 HA -0.01 0.07 0.26 -0.51 4.44 4.25 3dpsA1 PRO 1100 HB2 0.06 0.02 -0.03 -0.04 2.28 2.29 3dpsA1 PRO 1100 HB3 0.03 0.08 0.04 -0.04 2.02 2.12 3dpsA1 PRO 1100 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 3dpsA1 PRO 1100 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3dpsA1 PRO 1100 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 3dpsA1 PRO 1100 HD3 0.03 0.27 0.21 -0.04 3.65 4.13 3dpsA1 HIS 1101 H 0.13 0.08 -0.29 -0.55 8.41 7.78 3dpsA1 HIS 1101 HA -0.00 0.14 0.43 -0.75 4.63 4.45 3dpsA1 HIS 1101 HB2 0.02 0.02 0.07 -0.04 3.26 3.33 3dpsA1 HIS 1101 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.16 3dpsA1 HIS 1101 HD2 0.08 0.00 -0.14 -0.04 6.97 6.87 3dpsA1 HIS 1101 HE1 -0.05 0.05 -0.06 -0.04 7.75 7.65 3dpsA1 ILE 1102 H -0.38 0.28 -0.45 -0.55 8.25 7.14 3dpsA1 ILE 1102 HA -0.37 0.10 0.70 -0.75 4.18 3.86 3dpsA1 ILE 1102 HB -0.32 0.03 0.11 -0.04 1.89 1.67 3dpsA1 ILE 1102 HG12 -1.43 0.06 -0.09 -0.04 1.49 -0.01 3dpsA1 ILE 1102 HG13 -1.06 -0.09 -0.09 -0.04 1.21 -0.07 3dpsA1 ILE 1102 HG23 -0.21 -0.00 -0.19 -0.04 0.93 0.49 3dpsA1 ILE 1102 HD13 -0.36 0.01 -0.01 -0.04 0.88 0.48 3dpsA1 ASN 1103 H 0.04 0.14 0.09 -0.55 8.53 8.26 3dpsA1 ASN 1103 HA -0.01 0.18 0.68 -0.75 4.76 4.86 3dpsA1 ASN 1103 HB2 0.05 -0.01 0.00 -0.04 2.88 2.87 3dpsA1 ASN 1103 HB3 0.02 0.05 0.01 -0.04 2.79 2.83 3dpsA1 ASN 1103 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 3dpsA1 ASN 1103 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.71 3dpsA1 VAL 1104 H 0.01 0.12 0.06 -0.55 8.24 7.88 3dpsA1 VAL 1104 HA 0.01 0.06 0.36 -0.75 4.13 3.80 3dpsA1 VAL 1104 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 3dpsA1 VAL 1104 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3dpsA1 VAL 1104 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 3dpsA1 GLY 1105 H 0.03 0.67 0.35 -0.55 8.43 8.93 3dpsA1 GLY 1105 HA2 0.06 -0.07 0.41 -0.51 4.01 3.90 3dpsA1 GLY 1105 HA3 0.05 0.12 0.75 -0.51 4.01 4.42 3dpsA1 ASP 1106 H 0.04 0.49 -0.17 -0.55 8.40 8.22 3dpsA1 ASP 1106 HA 0.03 0.09 0.61 -0.75 4.63 4.61 3dpsA1 ASP 1106 HB2 0.10 0.06 0.10 -0.04 2.71 2.92 3dpsA1 ASP 1106 HB3 0.23 0.05 0.07 -0.04 2.70 3.00 3dpsA1 VAL 1107 H 0.02 0.73 0.38 -0.55 8.24 8.82 3dpsA1 VAL 1107 HA 0.04 0.19 1.09 -0.75 4.13 4.69 3dpsA1 VAL 1107 HB -0.01 0.00 -0.02 -0.04 2.12 2.05 3dpsA1 VAL 1107 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3dpsA1 VAL 1107 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 3dpsA1 LEU 1108 H 0.03 0.71 0.34 -0.55 8.37 8.90 3dpsA1 LEU 1108 HA 0.07 0.31 1.12 -0.75 4.35 5.10 3dpsA1 LEU 1108 HB2 0.01 -0.11 -0.01 -0.04 1.64 1.49 3dpsA1 LEU 1108 HB3 0.02 0.02 -0.12 -0.04 1.64 1.52 3dpsA1 LEU 1108 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 3dpsA1 LEU 1108 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.59 3dpsA1 LEU 1108 HD23 0.05 0.03 -0.24 -0.04 0.89 0.69 3dpsA1 VAL 1109 H 0.03 0.74 0.35 -0.55 8.24 8.81 3dpsA1 VAL 1109 HA 0.00 0.27 1.08 -0.75 4.13 4.73 3dpsA1 VAL 1109 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 3dpsA1 VAL 1109 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 3dpsA1 VAL 1109 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 3dpsA1 THR 1110 H -0.00 0.49 0.22 -0.55 8.28 8.44 3dpsA1 THR 1110 HA -0.00 0.30 0.74 -0.75 4.39 4.68 3dpsA1 THR 1110 HB -0.01 -0.04 0.05 -0.04 4.32 4.29 3dpsA1 THR 1110 HG23 -0.02 -0.02 -0.21 -0.04 1.22 0.94 3dpsA1 THR 1111 H 0.00 0.50 0.35 -0.55 8.28 8.58 3dpsA1 THR 1111 HA 0.02 0.12 0.71 -0.75 4.39 4.48 3dpsA1 THR 1111 HB 0.02 0.02 0.01 -0.04 4.32 4.34 3dpsA1 THR 1111 HG23 0.03 0.01 -0.03 -0.04 1.22 1.18 3dpsA1 ALA 1112 H -0.01 0.25 0.12 -0.55 8.40 8.21 3dpsA1 ALA 1112 HA -0.01 0.27 0.52 -0.75 4.34 4.37 3dpsA1 ALA 1112 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 3dpsA1 SER 1113 H -0.02 0.55 0.23 -0.55 8.46 8.68 3dpsA1 SER 1113 HA -0.08 0.24 1.16 -0.75 4.49 5.06 3dpsA1 SER 1113 HB2 -0.03 0.01 -0.11 -0.04 3.95 3.77 3dpsA1 SER 1113 HB3 -0.06 -0.04 -0.11 -0.04 3.93 3.68 3dpsA1 VAL 1114 H -0.19 0.61 0.41 -0.55 8.24 8.53 3dpsA1 VAL 1114 HA -0.13 0.15 0.64 -0.75 4.13 4.04 3dpsA1 VAL 1114 HB -0.51 -0.19 0.21 -0.04 2.12 1.59 3dpsA1 VAL 1114 HG13 -0.63 0.03 -0.08 -0.04 0.97 0.24 3dpsA1 VAL 1114 HG23 -0.44 0.05 -0.05 -0.04 0.95 0.48 3dpsA1 ARG 1115 H -0.03 0.27 0.12 -0.55 8.46 8.27 3dpsA1 ARG 1115 HA -0.00 0.00 0.56 -0.75 4.34 4.15 3dpsA1 ARG 1115 HB2 0.04 0.11 0.24 -0.04 1.90 2.25 3dpsA1 ARG 1115 HB3 0.05 -0.08 0.08 -0.04 1.80 1.81 3dpsA1 ARG 1115 HG2 0.04 -0.13 -0.04 -0.04 1.67 1.50 3dpsA1 ARG 1115 HG3 0.02 0.10 0.03 -0.04 1.67 1.78 3dpsA1 ARG 1115 HD2 0.10 0.03 -0.03 -0.04 3.22 3.28 3dpsA1 ARG 1115 HD3 0.07 0.19 0.07 -0.04 3.22 3.51 3dpsA1 LEU 1116 H 0.00 0.54 0.20 -0.55 8.37 8.56 3dpsA1 LEU 1116 HA 0.15 0.21 0.74 -0.75 4.35 4.70 3dpsA1 LEU 1116 HB2 0.07 0.03 -0.03 -0.04 1.64 1.66 3dpsA1 LEU 1116 HB3 0.29 -0.06 0.18 -0.04 1.64 2.00 3dpsA1 LEU 1116 HG -0.09 -0.06 -0.27 -0.04 1.64 1.18 3dpsA1 LEU 1116 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 3dpsA1 LEU 1116 HD23 0.30 0.04 -0.15 -0.04 0.89 1.04 3dpsA1 ASP 1117 H 0.07 0.26 -0.53 -0.55 8.40 7.66 3dpsA1 ASP 1117 HA 0.07 0.11 0.91 -0.75 4.63 4.97 3dpsA1 ASP 1117 HB2 0.05 -0.15 0.09 -0.04 2.71 2.66 3dpsA1 ASP 1117 HB3 0.04 0.10 -0.28 -0.04 2.70 2.52 3dpsA1 GLY 1118 H 0.07 -0.02 0.19 -0.55 8.43 8.13 3dpsA1 GLY 1118 HA2 0.09 0.33 0.94 -0.51 4.01 4.86 3dpsA1 GLY 1118 HA3 0.10 0.09 0.30 -0.51 4.01 3.99 3dpsA1 ALA 1119 H 0.09 -0.06 0.13 -0.55 8.40 8.01 3dpsA1 ALA 1119 HA 0.14 0.19 0.21 -0.75 4.34 4.13 3dpsA1 ALA 1119 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 3dpsA1 SER 1120 H 0.13 -0.07 -0.36 -0.55 8.46 7.62 3dpsA1 SER 1120 HA 0.28 0.13 0.31 -0.75 4.49 4.45 3dpsA1 SER 1120 HB2 0.11 0.18 -0.10 -0.04 3.95 4.09 3dpsA1 SER 1120 HB3 0.08 -0.16 -0.38 -0.04 3.93 3.43 3dpsA1 LEU 1121 H 0.13 0.21 -0.49 -0.55 8.37 7.67 3dpsA1 LEU 1121 HA 0.03 0.33 0.31 -0.75 4.35 4.27 3dpsA1 LEU 1121 HB2 -0.01 0.18 0.08 -0.04 1.64 1.85 3dpsA1 LEU 1121 HB3 -0.09 -0.02 0.04 -0.04 1.64 1.52 3dpsA1 LEU 1121 HG 0.05 -0.09 -0.02 -0.04 1.64 1.54 3dpsA1 LEU 1121 HD13 0.02 -0.01 0.08 -0.04 0.93 0.98 3dpsA1 LEU 1121 HD23 0.02 0.04 0.05 -0.04 0.89 0.96 3dpsA1 HIS 1122 H 0.19 0.37 -0.44 -0.55 8.41 7.98 3dpsA1 HIS 1122 HA -0.19 0.09 0.59 -0.75 4.63 4.37 3dpsA1 HIS 1122 HB2 -0.51 0.11 0.06 -0.04 3.26 2.89 3dpsA1 HIS 1122 HB3 -0.49 -0.00 0.07 -0.04 3.20 2.73 3dpsA1 HIS 1122 HD2 -0.14 0.02 -0.01 -0.04 6.97 6.81 3dpsA1 HIS 1122 HE1 -0.02 -0.09 -0.12 -0.04 7.75 7.47 3dpsA1 PHE 1123 H 0.11 0.40 -0.30 -0.55 8.34 8.00 3dpsA1 PHE 1123 HA -0.04 0.18 0.85 -0.75 4.62 4.85 3dpsA1 PHE 1123 HB2 -0.05 0.03 -0.03 -0.04 3.15 3.05 3dpsA1 PHE 1123 HB3 -0.09 0.06 -0.03 -0.04 3.06 2.95 3dpsA1 PHE 1123 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.24 3dpsA1 PHE 1123 HE2 -0.04 -0.06 -0.09 -0.04 7.38 7.15 3dpsA1 PHE 1123 HZ -0.06 -0.05 -0.08 -0.04 7.32 7.09 3dpsA1 ALA 1124 H 0.04 0.36 0.07 -0.55 8.40 8.32 3dpsA1 ALA 1124 HA -0.10 0.13 0.55 -0.75 4.34 4.16 3dpsA1 ALA 1124 HB3 -0.31 0.01 -0.09 -0.04 1.41 0.97 3dpsA1 PRO 1125 HA 0.01 0.09 0.51 -0.51 4.44 4.53 3dpsA1 PRO 1125 HB2 0.06 -0.12 -0.02 -0.04 2.28 2.17 3dpsA1 PRO 1125 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 3dpsA1 PRO 1125 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 3dpsA1 PRO 1125 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 3dpsA1 PRO 1125 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 3dpsA1 PRO 1125 HD3 -0.04 0.22 0.16 -0.04 3.65 3.95 3dpsA1 MET 1126 H 0.04 0.11 0.17 -0.55 8.47 8.25 3dpsA1 MET 1126 HA 0.07 0.12 0.27 -0.75 4.52 4.23 3dpsA1 MET 1126 HB2 0.04 -0.01 0.16 -0.04 2.15 2.30 3dpsA1 MET 1126 HB3 0.04 -0.02 0.08 -0.04 2.03 2.09 3dpsA1 MET 1126 HG2 0.05 -0.02 0.03 -0.04 2.63 2.64 3dpsA1 MET 1126 HG3 0.05 0.03 -0.04 -0.04 2.56 2.56 3dpsA1 MET 1126 HE3 0.05 -0.00 0.08 -0.04 2.10 2.19 3dpsA1 GLU 1127 H 0.07 -0.01 -0.36 -0.55 8.60 7.75 3dpsA1 GLU 1127 HA 0.05 0.03 0.31 -0.75 4.29 3.93 3dpsA1 GLU 1127 HB2 0.07 -0.00 -0.02 -0.04 2.09 2.09 3dpsA1 GLU 1127 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 3dpsA1 GLU 1127 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 3dpsA1 GLU 1127 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 3dpsA1 PHE 1128 H 0.21 0.41 -0.43 -0.55 8.34 7.98 3dpsA1 PHE 1128 HA 0.01 0.06 0.44 -0.75 4.62 4.38 3dpsA1 PHE 1128 HB2 0.02 -0.09 0.03 -0.04 3.15 3.07 3dpsA1 PHE 1128 HB3 0.03 0.05 -0.07 -0.04 3.06 3.03 3dpsA1 PHE 1128 HD2 0.02 -0.08 -0.22 -0.04 7.28 6.96 3dpsA1 PHE 1128 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 3dpsA1 PHE 1128 HZ 0.02 0.11 -0.17 -0.04 7.32 7.24 3dpsA1 PRO 1129 HA -0.03 0.08 0.45 -0.51 4.44 4.43 3dpsA1 PRO 1129 HB2 -0.12 -0.04 -0.09 -0.04 2.28 1.99 3dpsA1 PRO 1129 HB3 -0.13 0.04 0.05 -0.04 2.02 1.94 3dpsA1 PRO 1129 HG2 -0.55 0.01 0.14 -0.04 2.03 1.60 3dpsA1 PRO 1129 HG3 -0.32 0.03 0.08 -0.04 2.03 1.78 3dpsA1 PRO 1129 HD2 -1.37 0.08 0.22 -0.04 3.68 2.57 3dpsA1 PRO 1129 HD3 -0.34 0.20 0.22 -0.04 3.65 3.69 3dpsA1 ALA 1130 H 0.03 0.19 0.13 -0.55 8.40 8.20 3dpsA1 ALA 1130 HA 0.11 0.15 0.50 -0.75 4.34 4.35 3dpsA1 ALA 1130 HB3 0.03 0.02 0.17 -0.04 1.41 1.58 3dpsA1 VAL 1131 H 0.05 0.51 -0.09 -0.55 8.24 8.17 3dpsA1 VAL 1131 HA 0.00 0.09 0.79 -0.75 4.13 4.26 3dpsA1 VAL 1131 HB -0.05 -0.11 -0.12 -0.04 2.12 1.80 3dpsA1 VAL 1131 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 3dpsA1 VAL 1131 HG23 0.00 0.07 0.03 -0.04 0.95 1.02 3dpsA1 ALA 1132 H 0.02 0.65 0.25 -0.55 8.40 8.78 3dpsA1 ALA 1132 HA 0.03 0.06 0.65 -0.75 4.34 4.33 3dpsA1 ALA 1132 HB3 0.02 -0.02 0.17 -0.04 1.41 1.54 3dpsA1 ASP 1133 H 0.05 0.47 0.41 -0.55 8.40 8.78 3dpsA1 ASP 1133 HA 0.08 0.13 0.69 -0.75 4.63 4.78 3dpsA1 ASP 1133 HB2 0.06 0.10 0.30 -0.04 2.71 3.14 3dpsA1 ASP 1133 HB3 0.05 0.01 0.21 -0.04 2.70 2.92 3dpsA1 PHE 1134 H 0.20 0.22 0.21 -0.55 8.34 8.42 3dpsA1 PHE 1134 HA 0.01 0.10 0.42 -0.75 4.62 4.39 3dpsA1 PHE 1134 HB2 0.00 0.08 0.14 -0.04 3.15 3.34 3dpsA1 PHE 1134 HB3 0.01 0.00 0.15 -0.04 3.06 3.17 3dpsA1 PHE 1134 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 3dpsA1 PHE 1134 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 3dpsA1 PHE 1134 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 3dpsA1 ALA 1135 H 0.10 0.14 -0.06 -0.55 8.40 8.03 3dpsA1 ALA 1135 HA -0.18 0.10 0.42 -0.75 4.34 3.93 3dpsA1 ALA 1135 HB3 0.02 0.04 0.04 -0.04 1.41 1.48 3dpsA1 CYS 1136 H -0.02 0.08 -0.37 -0.55 8.50 7.64 3dpsA1 CYS 1136 HA -0.04 0.13 0.25 -0.75 4.58 4.17 3dpsA1 CYS 1136 HB2 0.00 0.17 -0.11 -0.04 2.97 3.00 3dpsA1 CYS 1136 HB3 -0.00 -0.06 -0.22 -0.04 2.97 2.65 3dpsA1 THR 1137 H -0.07 0.57 -0.12 -0.55 8.28 8.11 3dpsA1 THR 1137 HA -0.05 -0.02 0.40 -0.75 4.39 3.96 3dpsA1 THR 1137 HB -0.12 0.07 0.08 -0.04 4.32 4.31 3dpsA1 THR 1137 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.98 3dpsA1 THR 1138 H -0.36 0.65 -0.16 -0.55 8.28 7.86 3dpsA1 THR 1138 HA -0.22 -0.01 0.43 -0.75 4.39 3.84 3dpsA1 THR 1138 HB -0.38 0.10 0.15 -0.04 4.32 4.14 3dpsA1 THR 1138 HG23 -0.15 -0.01 -0.12 -0.04 1.22 0.90 3dpsA1 ALA 1139 H -0.13 0.66 -0.15 -0.55 8.40 8.23 3dpsA1 ALA 1139 HA -0.06 0.01 0.40 -0.75 4.34 3.93 3dpsA1 ALA 1139 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 3dpsA1 LEU 1140 H -0.06 0.51 -0.28 -0.55 8.37 7.99 3dpsA1 LEU 1140 HA -0.03 0.05 0.40 -0.75 4.35 4.02 3dpsA1 LEU 1140 HB2 -0.04 0.08 0.10 -0.04 1.64 1.75 3dpsA1 LEU 1140 HB3 -0.02 -0.07 -0.08 -0.04 1.64 1.42 3dpsA1 LEU 1140 HG -0.02 0.12 -0.06 -0.04 1.64 1.64 3dpsA1 LEU 1140 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.58 3dpsA1 LEU 1140 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 3dpsA1 VAL 1141 H -0.06 0.68 -0.06 -0.55 8.24 8.24 3dpsA1 VAL 1141 HA -0.03 -0.02 0.40 -0.75 4.13 3.72 3dpsA1 VAL 1141 HB -0.06 0.11 0.14 -0.04 2.12 2.26 3dpsA1 VAL 1141 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 3dpsA1 VAL 1141 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.89 3dpsA1 GLU 1142 H -0.05 0.67 -0.16 -0.55 8.60 8.51 3dpsA1 GLU 1142 HA -0.03 0.02 0.49 -0.75 4.29 4.01 3dpsA1 GLU 1142 HB2 -0.04 0.10 0.09 -0.04 2.09 2.20 3dpsA1 GLU 1142 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 3dpsA1 GLU 1142 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.20 3dpsA1 GLU 1142 HG3 -0.06 0.13 0.05 -0.04 2.34 2.42 3dpsA1 ALA 1143 H -0.03 0.55 -0.18 -0.55 8.40 8.19 3dpsA1 ALA 1143 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3dpsA1 ALA 1143 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 3dpsA1 ALA 1144 H -0.03 0.50 -0.26 -0.55 8.40 8.06 3dpsA1 ALA 1144 HA -0.03 0.00 0.43 -0.75 4.34 3.99 3dpsA1 ALA 1144 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3dpsA1 LYS 1145 H -0.03 0.55 -0.08 -0.55 8.42 8.31 3dpsA1 LYS 1145 HA -0.04 0.04 0.44 -0.75 4.32 4.01 3dpsA1 LYS 1145 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 3dpsA1 LYS 1145 HB3 -0.03 0.13 0.17 -0.04 1.79 2.03 3dpsA1 LYS 1145 HG2 -0.03 0.02 -0.28 -0.04 1.46 1.13 3dpsA1 LYS 1145 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.37 3dpsA1 LYS 1145 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3dpsA1 LYS 1145 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.62 3dpsA1 LYS 1145 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 3dpsA1 LYS 1145 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 3dpsA1 SER 1146 H -0.03 0.44 -0.38 -0.55 8.46 7.95 3dpsA1 SER 1146 HA -0.02 -0.01 0.33 -0.75 4.49 4.04 3dpsA1 SER 1146 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 3dpsA1 SER 1146 HB3 -0.02 0.12 0.12 -0.04 3.93 4.11 3dpsA1 ILE 1147 H -0.04 0.37 -0.30 -0.55 8.25 7.72 3dpsA1 ILE 1147 HA -0.04 0.17 0.85 -0.75 4.18 4.40 3dpsA1 ILE 1147 HB -0.08 -0.06 0.15 -0.04 1.89 1.86 3dpsA1 ILE 1147 HG12 -0.05 0.11 0.09 -0.04 1.49 1.60 3dpsA1 ILE 1147 HG13 -0.10 -0.04 -0.24 -0.04 1.21 0.80 3dpsA1 ILE 1147 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.84 3dpsA1 ILE 1147 HD13 -0.12 -0.03 -0.01 -0.04 0.88 0.68 3dpsA1 GLY 1148 H -0.05 0.44 -0.36 -0.55 8.43 7.91 3dpsA1 GLY 1148 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 3dpsA1 GLY 1148 HA3 -0.06 0.01 0.38 -0.51 4.01 3.82 3dpsA1 ALA 1149 H -0.07 0.37 -0.13 -0.55 8.40 8.02 3dpsA1 ALA 1149 HA -0.09 0.06 0.42 -0.75 4.34 3.97 3dpsA1 ALA 1149 HB3 -0.06 -0.02 -0.04 -0.04 1.41 1.25 3dpsA1 THR 1150 H -0.05 0.15 0.16 -0.55 8.28 7.99 3dpsA1 THR 1150 HA -0.09 0.14 0.73 -0.75 4.39 4.41 3dpsA1 THR 1150 HB -0.03 -0.07 0.19 -0.04 4.32 4.38 3dpsA1 THR 1150 HG23 -0.12 -0.00 -0.09 -0.04 1.22 0.96 3dpsA1 THR 1151 H -0.18 0.22 0.17 -0.55 8.28 7.94 3dpsA1 THR 1151 HA -0.12 0.26 0.83 -0.75 4.39 4.61 3dpsA1 THR 1151 HB -0.08 -0.01 0.02 -0.04 4.32 4.21 3dpsA1 THR 1151 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.92 3dpsA1 HIS 1152 H 0.01 0.70 0.43 -0.55 8.41 9.00 3dpsA1 HIS 1152 HA 0.02 0.16 0.91 -0.75 4.63 4.97 3dpsA1 HIS 1152 HB2 -0.01 -0.06 0.09 -0.04 3.26 3.24 3dpsA1 HIS 1152 HB3 0.02 0.02 0.00 -0.04 3.20 3.20 3dpsA1 HIS 1152 HD2 -0.03 0.02 -0.11 -0.04 6.97 6.81 3dpsA1 HIS 1152 HE1 0.10 0.06 -0.08 -0.04 7.75 7.78 3dpsA1 VAL 1153 H 0.08 0.26 0.16 -0.55 8.24 8.20 3dpsA1 VAL 1153 HA 0.03 0.32 1.04 -0.75 4.13 4.76 3dpsA1 VAL 1153 HB 0.03 0.00 0.13 -0.04 2.12 2.24 3dpsA1 VAL 1153 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 3dpsA1 VAL 1153 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 3dpsA1 GLY 1154 H 0.02 0.53 0.38 -0.55 8.43 8.82 3dpsA1 GLY 1154 HA2 0.02 0.06 0.41 -0.51 4.01 3.98 3dpsA1 GLY 1154 HA3 0.02 0.15 0.56 -0.51 4.01 4.23 3dpsA1 VAL 1155 H -0.01 0.29 0.19 -0.55 8.24 8.17 3dpsA1 VAL 1155 HA -0.03 0.22 0.61 -0.75 4.13 4.17 3dpsA1 VAL 1155 HB -0.03 0.05 0.04 -0.04 2.12 2.15 3dpsA1 VAL 1155 HG13 -0.10 -0.00 -0.20 -0.04 0.97 0.63 3dpsA1 VAL 1155 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3dpsA1 THR 1156 H -0.07 0.53 0.43 -0.55 8.28 8.62 3dpsA1 THR 1156 HA -0.12 0.12 0.96 -0.75 4.39 4.59 3dpsA1 THR 1156 HB -0.06 -0.03 -0.03 -0.04 4.32 4.17 3dpsA1 THR 1156 HG23 -0.06 -0.01 -0.35 -0.04 1.22 0.76 3dpsA1 ALA 1157 H -0.24 0.76 0.35 -0.55 8.40 8.72 3dpsA1 ALA 1157 HA -0.33 0.05 1.02 -0.75 4.34 4.33 3dpsA1 ALA 1157 HB3 -0.59 0.03 0.07 -0.04 1.41 0.88 3dpsA1 SER 1158 H -0.12 0.63 0.25 -0.55 8.46 8.68 3dpsA1 SER 1158 HA -0.01 0.21 0.72 -0.75 4.49 4.65 3dpsA1 SER 1158 HB2 -0.04 0.06 -0.15 -0.04 3.95 3.78 3dpsA1 SER 1158 HB3 -0.02 0.10 0.12 -0.04 3.93 4.08 3dpsA1 SER 1159 H 0.00 0.73 0.42 -0.55 8.46 9.07 3dpsA1 SER 1159 HA 0.01 0.26 0.73 -0.75 4.49 4.73 3dpsA1 SER 1159 HB2 -0.06 0.10 -0.10 -0.04 3.95 3.85 3dpsA1 SER 1159 HB3 -0.11 0.10 0.07 -0.04 3.93 3.95 3dpsA1 ASP 1160 H 0.01 0.61 0.34 -0.55 8.40 8.82 3dpsA1 ASP 1160 HA 0.02 0.02 0.65 -0.75 4.63 4.56 3dpsA1 ASP 1160 HB2 0.05 0.18 0.27 -0.04 2.71 3.17 3dpsA1 ASP 1160 HB3 0.03 0.03 0.12 -0.04 2.70 2.85 3dpsA1 THR 1161 H -0.09 0.13 -0.25 -0.55 8.28 7.52 3dpsA1 THR 1161 HA 0.02 0.26 0.79 -0.75 4.39 4.71 3dpsA1 THR 1161 HB 0.02 -0.13 0.12 -0.04 4.32 4.28 3dpsA1 THR 1161 HG23 0.01 0.04 -0.12 -0.04 1.22 1.10 3dpsA1 PHE 1162 H 0.12 0.17 0.11 -0.55 8.34 8.20 3dpsA1 PHE 1162 HA -0.25 0.18 0.60 -0.75 4.62 4.40 3dpsA1 PHE 1162 HB2 -0.18 0.00 0.06 -0.04 3.15 2.99 3dpsA1 PHE 1162 HB3 -0.36 -0.01 0.07 -0.04 3.06 2.72 3dpsA1 PHE 1162 HD2 -1.19 -0.03 -0.11 -0.04 7.28 5.91 3dpsA1 PHE 1162 HE2 -0.27 0.02 -0.02 -0.04 7.38 7.07 3dpsA1 PHE 1162 HZ -0.14 0.03 -0.01 -0.04 7.32 7.16 3dpsA1 TYR 1163 H 0.08 -0.03 -0.08 -0.55 8.29 7.71 3dpsA1 TYR 1163 HA -0.17 0.26 0.64 -0.75 4.56 4.54 3dpsA1 TYR 1163 HB2 -0.00 -0.03 0.16 -0.04 3.06 3.15 3dpsA1 TYR 1163 HB3 -0.03 0.09 0.00 -0.04 2.98 3.00 3dpsA1 TYR 1163 HD2 0.08 -0.03 -0.06 -0.04 7.15 7.10 3dpsA1 TYR 1163 HE2 0.09 0.06 -0.03 -0.04 6.85 6.92 3dpsA1 PRO 1164 HA -0.17 0.20 0.35 -0.51 4.44 4.31 3dpsA1 PRO 1164 HB2 -0.07 0.02 -0.02 -0.04 2.28 2.18 3dpsA1 PRO 1164 HB3 -0.04 0.12 0.16 -0.04 2.02 2.22 3dpsA1 PRO 1164 HG2 -0.04 0.03 0.07 -0.04 2.03 2.06 3dpsA1 PRO 1164 HG3 0.01 0.11 0.10 -0.04 2.03 2.22 3dpsA1 PRO 1164 HD2 0.02 -0.08 0.15 -0.04 3.68 3.73 3dpsA1 PRO 1164 HD3 0.10 0.18 0.20 -0.04 3.65 4.09 3dpsA1 GLY 1165 H -0.33 0.04 -0.28 -0.55 8.43 7.30 3dpsA1 GLY 1165 HA2 -1.73 0.12 0.41 -0.51 4.01 2.30 3dpsA1 GLY 1165 HA3 -0.66 -0.03 0.23 -0.51 4.01 3.04 3dpsA1 GLN 1166 H -0.46 0.18 -0.73 -0.55 8.47 6.92 3dpsA1 GLN 1166 HA -1.37 0.15 0.69 -0.75 4.36 3.08 3dpsA1 GLN 1166 HB2 -0.66 0.22 -0.00 -0.04 2.15 1.66 3dpsA1 GLN 1166 HB3 -0.93 -0.04 0.11 -0.04 2.02 1.12 3dpsA1 GLN 1166 HG2 -1.11 -0.01 -0.12 -0.04 2.40 1.12 3dpsA1 GLN 1166 HG3 -0.57 0.00 -0.23 -0.04 2.39 1.55 3dpsA1 GLN 1166 HE21 -0.20 -0.08 -0.08 -0.04 6.97 6.57 3dpsA1 GLN 1166 HE22 -0.23 0.11 -0.05 -0.04 7.69 7.48 3dpsA1 GLU 1167 H -0.28 0.33 -0.51 -0.55 8.60 7.60 3dpsA1 GLU 1167 HA -0.25 0.07 0.28 -0.75 4.29 3.64 3dpsA1 GLU 1167 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 3dpsA1 GLU 1167 HB3 0.04 0.03 0.11 -0.04 1.99 2.14 3dpsA1 GLU 1167 HG2 -0.10 0.01 0.03 -0.04 2.34 2.24 3dpsA1 GLU 1167 HG3 -0.08 0.08 0.01 -0.04 2.34 2.31 3dpsA1 ARG 1168 H -0.23 0.44 -0.20 -0.55 8.46 7.92 3dpsA1 ARG 1168 HA -0.06 0.15 0.78 -0.75 4.34 4.45 3dpsA1 ARG 1168 HB2 0.02 -0.14 0.00 -0.04 1.90 1.75 3dpsA1 ARG 1168 HB3 0.08 -0.07 -0.09 -0.04 1.80 1.68 3dpsA1 ARG 1168 HG2 -0.15 0.05 -0.02 -0.04 1.67 1.51 3dpsA1 ARG 1168 HG3 -0.33 0.09 -0.06 -0.04 1.67 1.32 3dpsA1 ARG 1168 HD2 -0.75 0.16 0.01 -0.04 3.22 2.60 3dpsA1 ARG 1168 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 3dpsA1 TYR 1169 H 0.15 0.18 0.09 -0.55 8.29 8.16 3dpsA1 TYR 1169 HA 0.03 0.16 0.65 -0.75 4.56 4.64 3dpsA1 TYR 1169 HB2 0.02 0.02 0.02 -0.04 3.06 3.07 3dpsA1 TYR 1169 HB3 0.01 0.06 0.05 -0.04 2.98 3.06 3dpsA1 TYR 1169 HD2 0.01 0.13 -0.11 -0.04 7.15 7.15 3dpsA1 TYR 1169 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 3dpsA1 ASP 1170 H 0.12 0.05 -0.06 -0.55 8.40 7.96 3dpsA1 ASP 1170 HA 0.08 0.19 0.59 -0.75 4.63 4.74 3dpsA1 ASP 1170 HB2 0.11 -0.03 0.17 -0.04 2.71 2.91 3dpsA1 ASP 1170 HB3 0.08 0.05 0.14 -0.04 2.70 2.93 3dpsA1 THR 1171 H 0.05 0.53 -0.06 -0.55 8.28 8.25 3dpsA1 THR 1171 HA -0.05 0.21 0.73 -0.75 4.39 4.53 3dpsA1 THR 1171 HB -0.07 -0.12 0.07 -0.04 4.32 4.16 3dpsA1 THR 1171 HG23 -0.01 -0.00 -0.41 -0.04 1.22 0.76 3dpsA1 TYR 1172 H 0.05 0.12 0.12 -0.55 8.29 8.02 3dpsA1 TYR 1172 HA -0.03 0.15 0.46 -0.75 4.56 4.38 3dpsA1 TYR 1172 HB2 -0.06 0.03 0.13 -0.04 3.06 3.12 3dpsA1 TYR 1172 HB3 -0.06 -0.09 0.16 -0.04 2.98 2.95 3dpsA1 TYR 1172 HD2 -0.02 -0.03 -0.00 -0.04 7.15 7.05 3dpsA1 TYR 1172 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3dpsA1 SER 1173 H 0.01 -0.02 -0.07 -0.55 8.46 7.83 3dpsA1 SER 1173 HA -0.37 0.22 0.49 -0.75 4.49 4.07 3dpsA1 SER 1173 HB2 -0.05 0.06 0.06 -0.04 3.95 3.99 3dpsA1 SER 1173 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 3dpsA1 GLY 1174 H -0.01 -0.07 -0.28 -0.55 8.43 7.52 3dpsA1 GLY 1174 HA2 0.09 0.23 0.35 -0.51 4.01 4.17 3dpsA1 GLY 1174 HA3 0.03 0.13 0.47 -0.51 4.01 4.13 3dpsA1 ARG 1175 H 0.03 -0.06 -0.36 -0.55 8.46 7.51 3dpsA1 ARG 1175 HA 0.13 0.21 0.76 -0.75 4.34 4.68 3dpsA1 ARG 1175 HB2 0.03 0.13 -0.11 -0.04 1.90 1.91 3dpsA1 ARG 1175 HB3 0.02 -0.10 -0.06 -0.04 1.80 1.63 3dpsA1 ARG 1175 HG2 0.05 -0.13 -0.50 -0.04 1.67 1.05 3dpsA1 ARG 1175 HG3 0.06 0.06 -0.15 -0.04 1.67 1.60 3dpsA1 ARG 1175 HD2 0.03 -0.00 -0.10 -0.04 3.22 3.11 3dpsA1 ARG 1175 HD3 0.02 0.07 -0.07 -0.04 3.22 3.20 3dpsA1 VAL 1176 H 0.16 0.28 0.10 -0.55 8.24 8.23 3dpsA1 VAL 1176 HA -0.01 0.08 0.76 -0.75 4.13 4.21 3dpsA1 VAL 1176 HB 0.02 0.00 -0.01 -0.04 2.12 2.09 3dpsA1 VAL 1176 HG13 0.06 0.05 -0.27 -0.04 0.97 0.77 3dpsA1 VAL 1176 HG23 -0.54 -0.02 -0.25 -0.04 0.95 0.10 3dpsA1 VAL 1177 H 0.09 0.09 0.04 -0.55 8.24 7.91 3dpsA1 VAL 1177 HA 0.06 0.12 0.34 -0.75 4.13 3.89 3dpsA1 VAL 1177 HB 0.09 0.05 0.09 -0.04 2.12 2.31 3dpsA1 VAL 1177 HG13 0.20 -0.03 -0.08 -0.04 0.97 1.02 3dpsA1 VAL 1177 HG23 0.05 0.01 0.06 -0.04 0.95 1.02 3dpsA1 ARG 1178 H 0.03 0.16 0.17 -0.55 8.46 8.27 3dpsA1 ARG 1178 HA 0.02 0.12 0.33 -0.75 4.34 4.06 3dpsA1 ARG 1178 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 3dpsA1 ARG 1178 HB3 -0.00 -0.06 0.15 -0.04 1.80 1.84 3dpsA1 ARG 1178 HG2 -0.04 0.04 -0.35 -0.04 1.67 1.29 3dpsA1 ARG 1178 HG3 -0.01 0.04 -0.00 -0.04 1.67 1.65 3dpsA1 ARG 1178 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.13 3dpsA1 ARG 1178 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 3dpsA1 ARG 1179 H -0.05 0.02 -0.20 -0.55 8.46 7.68 3dpsA1 ARG 1179 HA -0.17 0.09 0.32 -0.75 4.34 3.82 3dpsA1 ARG 1179 HB2 -0.18 0.01 0.06 -0.04 1.90 1.75 3dpsA1 ARG 1179 HB3 -0.24 -0.10 -0.01 -0.04 1.80 1.41 3dpsA1 ARG 1179 HG2 -1.75 0.01 -0.33 -0.04 1.67 -0.45 3dpsA1 ARG 1179 HG3 -0.48 0.05 0.00 -0.04 1.67 1.20 3dpsA1 ARG 1179 HD2 -0.18 0.02 -0.02 -0.04 3.22 3.00 3dpsA1 ARG 1179 HD3 -0.25 -0.06 -0.05 -0.04 3.22 2.82 3dpsA1 PHE 1180 H 0.07 0.37 -0.41 -0.55 8.34 7.81 3dpsA1 PHE 1180 HA 0.02 0.21 0.80 -0.75 4.62 4.89 3dpsA1 PHE 1180 HB2 0.00 -0.05 -0.03 -0.04 3.15 3.03 3dpsA1 PHE 1180 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 3dpsA1 PHE 1180 HD2 0.12 -0.03 -0.07 -0.04 7.28 7.26 3dpsA1 PHE 1180 HE2 0.17 0.00 -0.04 -0.04 7.38 7.47 3dpsA1 PHE 1180 HZ 0.10 0.02 -0.00 -0.04 7.32 7.39 3dpsA1 LYS 1181 H 0.07 0.36 -0.14 -0.55 8.42 8.16 3dpsA1 LYS 1181 HA 0.15 -0.04 0.51 -0.75 4.32 4.18 3dpsA1 LYS 1181 HB2 0.03 0.10 0.12 -0.04 1.87 2.09 3dpsA1 LYS 1181 HB3 0.08 -0.03 -0.00 -0.04 1.79 1.80 3dpsA1 LYS 1181 HG2 0.14 -0.03 -0.03 -0.04 1.46 1.51 3dpsA1 LYS 1181 HG3 0.08 0.11 -0.36 -0.04 1.46 1.24 3dpsA1 LYS 1181 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 3dpsA1 LYS 1181 HD3 0.05 -0.00 0.00 -0.04 1.68 1.68 3dpsA1 LYS 1181 HE2 0.06 0.10 0.02 -0.04 2.99 3.13 3dpsA1 LYS 1181 HE3 0.04 -0.06 0.01 -0.04 2.99 2.94 3dpsA1 GLY 1182 H 0.12 0.12 0.21 -0.55 8.43 8.33 3dpsA1 GLY 1182 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 3dpsA1 GLY 1182 HA3 -0.02 0.16 0.49 -0.51 4.01 4.13 3dpsA1 SER 1183 H 0.03 0.48 -0.32 -0.55 8.46 8.11 3dpsA1 SER 1183 HA -0.40 0.12 0.30 -0.75 4.49 3.76 3dpsA1 SER 1183 HB2 -0.10 -0.04 0.02 -0.04 3.95 3.79 3dpsA1 SER 1183 HB3 0.01 0.15 0.04 -0.04 3.93 4.09 3dpsA1 MET 1184 H 0.09 0.14 -0.07 -0.55 8.47 8.08 3dpsA1 MET 1184 HA 0.33 0.07 0.33 -0.75 4.52 4.50 3dpsA1 MET 1184 HB2 0.24 0.08 -0.00 -0.04 2.15 2.42 3dpsA1 MET 1184 HB3 0.13 -0.02 0.03 -0.04 2.03 2.13 3dpsA1 MET 1184 HG2 0.14 0.01 -0.16 -0.04 2.63 2.58 3dpsA1 MET 1184 HG3 0.31 -0.04 -0.03 -0.04 2.56 2.77 3dpsA1 MET 1184 HE3 0.10 -0.00 -0.03 -0.04 2.10 2.13 3dpsA1 GLU 1185 H 0.00 0.09 -0.29 -0.55 8.60 7.85 3dpsA1 GLU 1185 HA 0.02 0.08 0.39 -0.75 4.29 4.02 3dpsA1 GLU 1185 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 3dpsA1 GLU 1185 HB3 -0.03 0.10 0.06 -0.04 1.99 2.08 3dpsA1 GLU 1185 HG2 -0.03 0.03 -0.25 -0.04 2.34 2.05 3dpsA1 GLU 1185 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 3dpsA1 GLU 1186 H -0.20 0.29 -0.33 -0.55 8.60 7.82 3dpsA1 GLU 1186 HA -0.12 0.05 0.50 -0.75 4.29 3.97 3dpsA1 GLU 1186 HB2 -0.67 0.10 0.16 -0.04 2.09 1.65 3dpsA1 GLU 1186 HB3 -0.39 -0.03 0.01 -0.04 1.99 1.54 3dpsA1 GLU 1186 HG2 -0.16 -0.04 0.01 -0.04 2.34 2.11 3dpsA1 GLU 1186 HG3 -0.18 0.05 0.07 -0.04 2.34 2.24 3dpsA1 TRP 1187 H -0.34 0.61 -0.01 -0.55 7.97 7.68 3dpsA1 TRP 1187 HA -0.01 0.03 0.38 -0.75 4.62 4.26 3dpsA1 TRP 1187 HB2 -0.09 0.09 0.04 -0.04 3.23 3.22 3dpsA1 TRP 1187 HB3 -0.10 -0.10 -0.02 -0.04 3.23 2.96 3dpsA1 TRP 1187 HD1 0.13 -0.04 -0.16 -0.04 7.22 7.11 3dpsA1 TRP 1187 HE1 0.31 0.00 -0.09 -0.04 10.20 10.38 3dpsA1 TRP 1187 HE3 0.01 0.02 -0.09 -0.04 7.59 7.49 3dpsA1 TRP 1187 HZ2 0.15 -0.01 -0.05 -0.04 7.44 7.49 3dpsA1 TRP 1187 HZ3 0.02 0.03 -0.06 -0.04 7.13 7.08 3dpsA1 TRP 1187 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 3dpsA1 GLN 1188 H 0.11 0.62 -0.17 -0.55 8.47 8.49 3dpsA1 GLN 1188 HA 0.07 0.08 0.42 -0.75 4.36 4.18 3dpsA1 GLN 1188 HB2 0.04 0.06 0.17 -0.04 2.15 2.38 3dpsA1 GLN 1188 HB3 0.04 -0.04 0.03 -0.04 2.02 2.02 3dpsA1 GLN 1188 HG2 0.04 0.21 0.06 -0.04 2.40 2.66 3dpsA1 GLN 1188 HG3 0.07 0.04 0.04 -0.04 2.39 2.51 3dpsA1 GLN 1188 HE21 0.04 -0.10 -0.02 -0.04 6.97 6.86 3dpsA1 GLN 1188 HE22 0.03 0.48 0.13 -0.04 7.69 8.30 3dpsA1 ALA 1189 H 0.03 0.54 -0.14 -0.55 8.40 8.28 3dpsA1 ALA 1189 HA 0.03 0.02 0.44 -0.75 4.34 4.07 3dpsA1 ALA 1189 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 3dpsA1 MET 1190 H 0.10 0.31 -0.47 -0.55 8.47 7.86 3dpsA1 MET 1190 HA 0.06 0.11 0.63 -0.75 4.52 4.57 3dpsA1 MET 1190 HB2 0.24 0.01 0.08 -0.04 2.15 2.44 3dpsA1 MET 1190 HB3 0.14 -0.07 0.12 -0.04 2.03 2.17 3dpsA1 MET 1190 HG2 0.08 -0.03 -0.03 -0.04 2.63 2.61 3dpsA1 MET 1190 HG3 0.08 0.26 0.02 -0.04 2.56 2.88 3dpsA1 MET 1190 HE3 -0.00 -0.01 -0.05 -0.04 2.10 1.99 3dpsA1 GLY 1191 H 0.07 0.47 -0.43 -0.55 8.43 7.99 3dpsA1 GLY 1191 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 3dpsA1 GLY 1191 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 3dpsA1 VAL 1192 H 0.08 0.47 -0.11 -0.55 8.24 8.13 3dpsA1 VAL 1192 HA -0.04 0.07 0.50 -0.75 4.13 3.91 3dpsA1 VAL 1192 HB 0.03 0.01 -0.13 -0.04 2.12 2.00 3dpsA1 VAL 1192 HG13 -0.27 -0.06 -0.22 -0.04 0.97 0.38 3dpsA1 VAL 1192 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 3dpsA1 MET 1193 H -0.08 0.68 0.34 -0.55 8.47 8.86 3dpsA1 MET 1193 HA -0.08 0.11 0.32 -0.75 4.52 4.11 3dpsA1 MET 1193 HB2 -0.06 -0.03 -0.02 -0.04 2.15 2.00 3dpsA1 MET 1193 HB3 -0.08 -0.06 -0.07 -0.04 2.03 1.78 3dpsA1 MET 1193 HG2 -0.02 0.04 -0.10 -0.04 2.63 2.51 3dpsA1 MET 1193 HG3 -0.02 0.10 -0.00 -0.04 2.56 2.59 3dpsA1 MET 1193 HE3 -0.01 0.03 -0.45 -0.04 2.10 1.63 3dpsA1 ASN 1194 H -0.16 0.22 0.11 -0.55 8.53 8.15 3dpsA1 ASN 1194 HA -0.12 0.04 0.64 -0.75 4.76 4.56 3dpsA1 ASN 1194 HB2 -0.03 0.29 0.16 -0.04 2.88 3.25 3dpsA1 ASN 1194 HB3 -0.06 0.07 -0.28 -0.04 2.79 2.47 3dpsA1 ASN 1194 HD21 -0.02 -0.10 -0.31 -0.04 7.03 6.57 3dpsA1 ASN 1194 HD22 -0.01 0.13 -0.23 -0.04 7.74 7.58 3dpsA1 TYR 1195 H 0.04 0.23 0.14 -0.55 8.29 8.15 3dpsA1 TYR 1195 HA -0.10 0.32 1.09 -0.75 4.56 5.10 3dpsA1 TYR 1195 HB2 -0.12 -0.04 0.11 -0.04 3.06 2.97 3dpsA1 TYR 1195 HB3 -0.12 0.03 0.05 -0.04 2.98 2.90 3dpsA1 TYR 1195 HD2 -0.10 0.00 -0.02 -0.04 7.15 6.99 3dpsA1 TYR 1195 HE2 0.06 0.05 -0.04 -0.04 6.85 6.87 3dpsA1 GLU 1196 H 0.05 0.56 0.34 -0.55 8.60 9.00 3dpsA1 GLU 1196 HA 0.04 0.15 0.23 -0.75 4.29 3.96 3dpsA1 GLU 1196 HB2 0.02 -0.19 0.22 -0.04 2.09 2.10 3dpsA1 GLU 1196 HB3 0.02 0.23 0.18 -0.04 1.99 2.38 3dpsA1 GLU 1196 HG2 -0.00 0.12 -0.17 -0.04 2.34 2.25 3dpsA1 GLU 1196 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.07 3dpsA1 MET 1197 H 0.02 0.11 0.18 -0.55 8.47 8.23 3dpsA1 MET 1197 HA 0.01 0.29 1.05 -0.75 4.52 5.11 3dpsA1 MET 1197 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 3dpsA1 MET 1197 HB3 0.02 0.02 0.14 -0.04 2.03 2.16 3dpsA1 MET 1197 HG2 -0.00 0.24 -0.30 -0.04 2.63 2.53 3dpsA1 MET 1197 HG3 0.05 -0.10 -0.32 -0.04 2.56 2.16 3dpsA1 MET 1197 HE3 0.03 -0.01 -0.26 -0.04 2.10 1.81 3dpsA1 GLU 1198 H 0.01 0.01 0.09 -0.55 8.60 8.15 3dpsA1 GLU 1198 HA 0.00 0.20 0.83 -0.75 4.29 4.57 3dpsA1 GLU 1198 HB2 0.01 0.03 -0.02 -0.04 2.09 2.06 3dpsA1 GLU 1198 HB3 -0.00 0.11 -0.08 -0.04 1.99 1.98 3dpsA1 GLU 1198 HG2 0.01 0.27 -0.08 -0.04 2.34 2.51 3dpsA1 GLU 1198 HG3 0.01 -0.01 -0.27 -0.04 2.34 2.02 3dpsA1 SER 1199 H -0.01 0.01 -0.04 -0.55 8.46 7.88 3dpsA1 SER 1199 HA -0.02 0.16 0.12 -0.75 4.49 4.00 3dpsA1 SER 1199 HB2 -0.01 0.14 -0.13 -0.04 3.95 3.91 3dpsA1 SER 1199 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.82 3dpsA1 ALA 1200 H -0.01 0.03 -0.30 -0.55 8.40 7.57 3dpsA1 ALA 1200 HA 0.00 0.18 0.31 -0.75 4.34 4.08 3dpsA1 ALA 1200 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 3dpsA1 THR 1201 H 0.00 0.04 -0.40 -0.55 8.28 7.37 3dpsA1 THR 1201 HA 0.01 0.08 0.35 -0.75 4.39 4.07 3dpsA1 THR 1201 HB -0.02 0.11 0.07 -0.04 4.32 4.44 3dpsA1 THR 1201 HG23 -0.05 0.09 -0.23 -0.04 1.22 0.99 3dpsA1 LEU 1202 H -0.06 0.38 -0.10 -0.55 8.37 8.05 3dpsA1 LEU 1202 HA -0.20 0.08 0.21 -0.75 4.35 3.68 3dpsA1 LEU 1202 HB2 -0.08 -0.00 -0.05 -0.04 1.64 1.46 3dpsA1 LEU 1202 HB3 -0.05 -0.10 -0.01 -0.04 1.64 1.44 3dpsA1 LEU 1202 HG -0.07 0.05 -0.48 -0.04 1.64 1.10 3dpsA1 LEU 1202 HD13 -0.23 0.02 -0.11 -0.04 0.93 0.57 3dpsA1 LEU 1202 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 3dpsA1 LEU 1203 H -0.04 0.65 -0.26 -0.55 8.37 8.18 3dpsA1 LEU 1203 HA -0.02 0.06 0.18 -0.75 4.35 3.81 3dpsA1 LEU 1203 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.45 3dpsA1 LEU 1203 HB3 0.02 0.12 -0.52 -0.04 1.64 1.22 3dpsA1 LEU 1203 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 3dpsA1 LEU 1203 HD13 -0.00 -0.02 -0.33 -0.04 0.93 0.53 3dpsA1 LEU 1203 HD23 0.01 -0.00 -0.32 -0.04 0.89 0.53 3dpsA1 THR 1204 H -0.01 0.40 -0.19 -0.55 8.28 7.94 3dpsA1 THR 1204 HA 0.15 0.11 0.36 -0.75 4.39 4.25 3dpsA1 THR 1204 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 3dpsA1 THR 1204 HG23 0.08 0.02 -0.20 -0.04 1.22 1.08 3dpsA1 MET 1205 H -0.21 0.53 -0.20 -0.55 8.47 8.04 3dpsA1 MET 1205 HA -0.29 0.10 0.35 -0.75 4.52 3.92 3dpsA1 MET 1205 HB2 -0.98 0.01 -0.02 -0.04 2.15 1.13 3dpsA1 MET 1205 HB3 -1.41 -0.08 0.01 -0.04 2.03 0.51 3dpsA1 MET 1205 HG2 -0.39 0.25 0.03 -0.04 2.63 2.47 3dpsA1 MET 1205 HG3 -0.45 0.03 -0.16 -0.04 2.56 1.93 3dpsA1 MET 1205 HE3 -0.52 0.05 -0.08 -0.04 2.10 1.51 3dpsA1 CYS 1206 H -0.16 0.41 -0.26 -0.55 8.50 7.94 3dpsA1 CYS 1206 HA -0.09 0.06 0.42 -0.75 4.58 4.21 3dpsA1 CYS 1206 HB2 -0.05 0.05 0.03 -0.04 2.97 2.96 3dpsA1 CYS 1206 HB3 0.02 0.06 -0.37 -0.04 2.97 2.64 3dpsA1 ALA 1207 H 0.03 0.63 -0.05 -0.55 8.40 8.46 3dpsA1 ALA 1207 HA 0.10 0.04 0.39 -0.75 4.34 4.11 3dpsA1 ALA 1207 HB3 0.24 0.03 0.16 -0.04 1.41 1.80 3dpsA1 SER 1208 H -0.04 0.33 -0.50 -0.55 8.46 7.70 3dpsA1 SER 1208 HA -0.05 0.11 0.79 -0.75 4.49 4.58 3dpsA1 SER 1208 HB2 -0.33 -0.04 0.15 -0.04 3.95 3.69 3dpsA1 SER 1208 HB3 -0.77 -0.06 0.01 -0.04 3.93 3.07 3dpsA1 GLN 1209 H -0.01 0.33 -0.31 -0.55 8.47 7.94 3dpsA1 GLN 1209 HA 0.01 0.18 0.95 -0.75 4.36 4.74 3dpsA1 GLN 1209 HB2 -0.04 0.15 0.13 -0.04 2.15 2.35 3dpsA1 GLN 1209 HB3 0.01 -0.06 0.19 -0.04 2.02 2.11 3dpsA1 GLN 1209 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 3dpsA1 GLN 1209 HG3 -0.01 -0.01 -0.29 -0.04 2.39 2.04 3dpsA1 GLN 1209 HE21 0.22 -0.11 -0.03 -0.04 6.97 7.01 3dpsA1 GLN 1209 HE22 0.30 0.04 -0.01 -0.04 7.69 7.98 3dpsA1 GLY 1210 H 0.04 0.18 -0.09 -0.55 8.43 8.01 3dpsA1 GLY 1210 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 3dpsA1 GLY 1210 HA3 0.04 0.04 0.40 -0.51 4.01 3.99 3dpsA1 LEU 1211 H 0.04 0.38 -0.06 -0.55 8.37 8.19 3dpsA1 LEU 1211 HA 0.08 0.26 0.97 -0.75 4.35 4.91 3dpsA1 LEU 1211 HB2 0.06 -0.16 -0.03 -0.04 1.64 1.48 3dpsA1 LEU 1211 HB3 0.24 0.02 -0.03 -0.04 1.64 1.83 3dpsA1 LEU 1211 HG 0.05 0.09 -0.25 -0.04 1.64 1.50 3dpsA1 LEU 1211 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3dpsA1 LEU 1211 HD23 0.12 0.04 -0.01 -0.04 0.89 1.00 3dpsA1 ARG 1212 H 0.11 0.74 0.39 -0.55 8.46 9.14 3dpsA1 ARG 1212 HA 0.07 0.09 0.87 -0.75 4.34 4.62 3dpsA1 ARG 1212 HB2 0.05 0.06 0.26 -0.04 1.90 2.23 3dpsA1 ARG 1212 HB3 0.05 -0.16 0.07 -0.04 1.80 1.72 3dpsA1 ARG 1212 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.62 3dpsA1 ARG 1212 HG3 0.05 0.16 0.02 -0.04 1.67 1.87 3dpsA1 ARG 1212 HD2 0.04 -0.19 0.01 -0.04 3.22 3.04 3dpsA1 ARG 1212 HD3 0.04 0.04 0.01 -0.04 3.22 3.27 3dpsA1 ALA 1213 H 0.06 0.14 0.29 -0.55 8.40 8.35 3dpsA1 ALA 1213 HA 0.12 0.37 0.87 -0.75 4.34 4.95 3dpsA1 ALA 1213 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 3dpsA1 GLY 1214 H 0.06 0.61 0.41 -0.55 8.43 8.96 3dpsA1 GLY 1214 HA2 0.02 0.15 0.60 -0.51 4.01 4.26 3dpsA1 GLY 1214 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 3dpsA1 MET 1215 H 0.00 0.29 0.17 -0.55 8.47 8.39 3dpsA1 MET 1215 HA 0.01 0.27 0.94 -0.75 4.52 4.99 3dpsA1 MET 1215 HB2 0.01 0.00 -0.17 -0.04 2.15 1.95 3dpsA1 MET 1215 HB3 0.00 -0.04 -0.02 -0.04 2.03 1.93 3dpsA1 MET 1215 HG2 0.00 -0.01 -0.44 -0.04 2.63 2.14 3dpsA1 MET 1215 HG3 0.01 0.15 -0.14 -0.04 2.56 2.54 3dpsA1 MET 1215 HE3 -0.01 -0.01 -0.20 -0.04 2.10 1.84 3dpsA1 VAL 1216 H 0.01 0.72 0.33 -0.55 8.24 8.75 3dpsA1 VAL 1216 HA 0.00 0.34 1.00 -0.75 4.13 4.72 3dpsA1 VAL 1216 HB -0.00 -0.02 -0.06 -0.04 2.12 1.99 3dpsA1 VAL 1216 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 3dpsA1 VAL 1216 HG23 0.00 0.01 -0.07 -0.04 0.95 0.86 3dpsA1 ALA 1217 H 0.01 0.58 0.32 -0.55 8.40 8.76 3dpsA1 ALA 1217 HA 0.01 0.21 0.80 -0.75 4.34 4.60 3dpsA1 ALA 1217 HB3 0.01 -0.03 -0.27 -0.04 1.41 1.08 3dpsA1 GLY 1218 H 0.01 0.48 0.37 -0.55 8.43 8.74 3dpsA1 GLY 1218 HA2 0.03 0.27 1.00 -0.51 4.01 4.80 3dpsA1 GLY 1218 HA3 0.02 0.05 0.33 -0.51 4.01 3.90 3dpsA1 VAL 1219 H 0.03 0.76 0.23 -0.55 8.24 8.70 3dpsA1 VAL 1219 HA 0.01 0.18 0.59 -0.75 4.13 4.15 3dpsA1 VAL 1219 HB 0.02 -0.00 0.19 -0.04 2.12 2.29 3dpsA1 VAL 1219 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.62 3dpsA1 VAL 1219 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 3dpsA1 ILE 1220 H 0.01 0.60 0.47 -0.55 8.25 8.77 3dpsA1 ILE 1220 HA 0.01 0.19 1.09 -0.75 4.18 4.72 3dpsA1 ILE 1220 HB 0.01 0.32 0.31 -0.04 1.89 2.49 3dpsA1 ILE 1220 HG12 0.01 -0.02 0.03 -0.04 1.49 1.48 3dpsA1 ILE 1220 HG13 0.02 0.02 -0.21 -0.04 1.21 0.99 3dpsA1 ILE 1220 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 3dpsA1 ILE 1220 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 3dpsA1 VAL 1221 H 0.01 0.27 0.29 -0.55 8.24 8.25 3dpsA1 VAL 1221 HA 0.01 0.15 0.53 -0.75 4.13 4.06 3dpsA1 VAL 1221 HB 0.02 0.17 -0.07 -0.04 2.12 2.19 3dpsA1 VAL 1221 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.82 3dpsA1 VAL 1221 HG23 0.02 0.01 0.02 -0.04 0.95 0.95 3dpsA1 ASN 1222 H 0.01 0.35 0.10 -0.55 8.53 8.44 3dpsA1 ASN 1222 HA -0.01 0.03 0.82 -0.75 4.76 4.85 3dpsA1 ASN 1222 HB2 -0.02 0.04 -0.10 -0.04 2.88 2.76 3dpsA1 ASN 1222 HB3 -0.01 0.03 0.15 -0.04 2.79 2.92 3dpsA1 ASN 1222 HD21 -0.07 0.32 -0.04 -0.04 7.03 7.21 3dpsA1 ASN 1222 HD22 -0.06 0.48 0.10 -0.04 7.74 8.22 3dpsA1 ARG 1223 H 0.01 0.27 0.16 -0.55 8.46 8.35 3dpsA1 ARG 1223 HA 0.02 0.15 0.39 -0.75 4.34 4.14 3dpsA1 ARG 1223 HB2 0.03 0.02 0.14 -0.04 1.90 2.04 3dpsA1 ARG 1223 HB3 0.02 -0.05 0.11 -0.04 1.80 1.83 3dpsA1 ARG 1223 HG2 0.03 0.07 0.12 -0.04 1.67 1.85 3dpsA1 ARG 1223 HG3 0.04 0.03 -0.13 -0.04 1.67 1.57 3dpsA1 ARG 1223 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 3dpsA1 ARG 1223 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.23 3dpsA1 THR 1224 H 0.01 0.04 -0.43 -0.55 8.28 7.35 3dpsA1 THR 1224 HA 0.02 0.19 0.75 -0.75 4.39 4.60 3dpsA1 THR 1224 HB 0.02 0.00 0.05 -0.04 4.32 4.35 3dpsA1 THR 1224 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 3dpsA1 GLN 1225 H 0.01 0.43 -0.25 -0.55 8.47 8.12 3dpsA1 GLN 1225 HA 0.01 0.12 0.94 -0.75 4.36 4.68 3dpsA1 GLN 1225 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 3dpsA1 GLN 1225 HB3 0.01 -0.12 0.06 -0.04 2.02 1.93 3dpsA1 GLN 1225 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 3dpsA1 GLN 1225 HG3 -0.00 -0.11 -0.15 -0.04 2.39 2.08 3dpsA1 GLN 1225 HE21 -0.00 -0.14 -0.13 -0.04 6.97 6.65 3dpsA1 GLN 1225 HE22 -0.00 0.51 0.06 -0.04 7.69 8.21 3dpsA1 GLN 1226 H 0.01 0.09 0.13 -0.55 8.47 8.16 3dpsA1 GLN 1226 HA 0.01 0.12 0.41 -0.75 4.36 4.14 3dpsA1 GLN 1226 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3dpsA1 GLN 1226 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 3dpsA1 GLN 1226 HG2 0.01 -0.02 -0.15 -0.04 2.40 2.20 3dpsA1 GLN 1226 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 3dpsA1 GLN 1226 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3dpsA1 GLN 1226 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 3dpsA1 GLU 1227 H 0.01 -0.02 -0.06 -0.55 8.60 7.99 3dpsA1 GLU 1227 HA 0.01 0.00 0.43 -0.75 4.29 3.98 3dpsA1 GLU 1227 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3dpsA1 GLU 1227 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 3dpsA1 GLU 1227 HG2 0.01 0.21 -0.22 -0.04 2.34 2.30 3dpsA1 GLU 1227 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3dpsA1 ILE 1228 H 0.01 0.04 0.18 -0.55 8.25 7.94 3dpsA1 ILE 1228 HA 0.01 0.17 0.69 -0.75 4.18 4.31 3dpsA1 ILE 1228 HB 0.01 0.03 0.11 -0.04 1.89 2.01 3dpsA1 ILE 1228 HG12 0.01 -0.09 0.08 -0.04 1.49 1.45 3dpsA1 ILE 1228 HG13 0.01 0.08 -0.31 -0.04 1.21 0.95 3dpsA1 ILE 1228 HG23 0.01 0.01 0.05 -0.04 0.93 0.97 3dpsA1 ILE 1228 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 3dpsA1 PRO 1229 HA 0.01 -0.02 0.41 -0.51 4.44 4.33 3dpsA1 PRO 1229 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 3dpsA1 PRO 1229 HB3 0.01 0.14 0.17 -0.04 2.02 2.30 3dpsA1 PRO 1229 HG2 0.01 0.03 0.23 -0.04 2.03 2.26 3dpsA1 PRO 1229 HG3 0.01 -0.09 0.23 -0.04 2.03 2.14 3dpsA1 PRO 1229 HD2 0.01 0.07 0.22 -0.04 3.68 3.95 3dpsA1 PRO 1229 HD3 0.01 0.15 0.29 -0.04 3.65 4.06 3dpsA1 ASN 1230 H 0.01 0.08 0.09 -0.55 8.53 8.16 3dpsA1 ASN 1230 HA 0.01 0.08 0.32 -0.75 4.76 4.41 3dpsA1 ASN 1230 HB2 0.01 -0.02 -0.09 -0.04 2.88 2.73 3dpsA1 ASN 1230 HB3 0.01 -0.05 0.08 -0.04 2.79 2.78 3dpsA1 ASN 1230 HD21 0.01 0.07 0.00 -0.04 7.03 7.07 3dpsA1 ASN 1230 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3dpsA1 ALA 1231 H 0.00 0.14 0.14 -0.55 8.40 8.14 3dpsA1 ALA 1231 HA 0.00 0.11 0.41 -0.75 4.34 4.11 3dpsA1 ALA 1231 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3dpsA1 GLU 1232 H -0.00 0.07 -0.36 -0.55 8.60 7.77 3dpsA1 GLU 1232 HA -0.01 0.05 0.57 -0.75 4.29 4.14 3dpsA1 GLU 1232 HB2 -0.01 0.08 0.05 -0.04 2.09 2.16 3dpsA1 GLU 1232 HB3 -0.02 -0.20 0.15 -0.04 1.99 1.88 3dpsA1 GLU 1232 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3dpsA1 GLU 1232 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 3dpsA1 THR 1233 H -0.00 0.60 -0.59 -0.55 8.28 7.74 3dpsA1 THR 1233 HA 0.00 0.01 0.13 -0.75 4.39 3.77 3dpsA1 THR 1233 HB 0.00 0.15 0.02 -0.04 4.32 4.46 3dpsA1 THR 1233 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 3dpsA1 MET 1234 H -0.01 -0.15 -0.68 -0.55 8.47 7.08 3dpsA1 MET 1234 HA -0.01 0.23 0.98 -0.75 4.52 4.97 3dpsA1 MET 1234 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 3dpsA1 MET 1234 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 3dpsA1 MET 1234 HG2 -0.00 0.15 -0.33 -0.04 2.63 2.40 3dpsA1 MET 1234 HG3 -0.01 -0.00 -0.11 -0.04 2.56 2.39 3dpsA1 MET 1234 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 3dpsA1 LYS 1235 H -0.03 0.05 0.04 -0.55 8.42 7.92 3dpsA1 LYS 1235 HA -0.05 0.02 0.10 -0.75 4.32 3.63 3dpsA1 LYS 1235 HB2 -0.04 -0.03 0.18 -0.04 1.87 1.95 3dpsA1 LYS 1235 HB3 -0.05 0.09 0.02 -0.04 1.79 1.80 3dpsA1 LYS 1235 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 3dpsA1 LYS 1235 HG3 -0.04 0.07 0.02 -0.04 1.46 1.48 3dpsA1 LYS 1235 HD2 -0.04 -0.10 -0.01 -0.04 1.69 1.50 3dpsA1 LYS 1235 HD3 -0.04 0.06 -0.01 -0.04 1.68 1.64 3dpsA1 LYS 1235 HE2 -0.05 0.08 -0.04 -0.04 2.99 2.93 3dpsA1 LYS 1235 HE3 -0.07 -0.00 -0.09 -0.04 2.99 2.79 3dpsA1 GLN 1236 H -0.07 0.15 0.11 -0.55 8.47 8.12 3dpsA1 GLN 1236 HA -0.24 0.06 0.37 -0.75 4.36 3.80 3dpsA1 GLN 1236 HB2 -0.07 -0.03 0.14 -0.04 2.15 2.16 3dpsA1 GLN 1236 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 3dpsA1 GLN 1236 HG2 -0.51 -0.01 0.02 -0.04 2.40 1.86 3dpsA1 GLN 1236 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 3dpsA1 GLN 1236 HE21 0.12 0.03 -0.01 -0.04 6.97 7.07 3dpsA1 GLN 1236 HE22 0.14 -0.00 0.00 -0.04 7.69 7.79 3dpsA1 THR 1237 H -0.06 0.29 -0.15 -0.55 8.28 7.82 3dpsA1 THR 1237 HA 0.04 0.10 0.49 -0.75 4.39 4.28 3dpsA1 THR 1237 HB -0.00 0.15 0.11 -0.04 4.32 4.54 3dpsA1 THR 1237 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 3dpsA1 GLU 1238 H -0.05 0.51 -0.12 -0.55 8.60 8.39 3dpsA1 GLU 1238 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 3dpsA1 GLU 1238 HB2 -0.05 0.09 -0.04 -0.04 2.09 2.04 3dpsA1 GLU 1238 HB3 -0.04 -0.03 -0.07 -0.04 1.99 1.81 3dpsA1 GLU 1238 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 3dpsA1 GLU 1238 HG3 -0.03 -0.09 -0.21 -0.04 2.34 1.98 3dpsA1 SER 1239 H -0.12 0.70 -0.18 -0.55 8.46 8.30 3dpsA1 SER 1239 HA -0.06 0.01 0.39 -0.75 4.49 4.07 3dpsA1 SER 1239 HB2 -0.28 0.14 0.13 -0.04 3.95 3.90 3dpsA1 SER 1239 HB3 -0.11 -0.00 -0.00 -0.04 3.93 3.78 3dpsA1 HIS 1240 H -0.23 0.52 -0.10 -0.55 8.41 8.05 3dpsA1 HIS 1240 HA -0.01 0.04 0.45 -0.75 4.63 4.35 3dpsA1 HIS 1240 HB2 -0.01 0.08 0.19 -0.04 3.26 3.48 3dpsA1 HIS 1240 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.13 3dpsA1 HIS 1240 HD2 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3dpsA1 HIS 1240 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 3dpsA1 ALA 1241 H 0.05 0.60 -0.12 -0.55 8.40 8.38 3dpsA1 ALA 1241 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3dpsA1 ALA 1241 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 3dpsA1 VAL 1242 H 0.00 0.51 -0.24 -0.55 8.24 7.96 3dpsA1 VAL 1242 HA -0.01 -0.04 0.35 -0.75 4.13 3.68 3dpsA1 VAL 1242 HB -0.02 0.17 0.12 -0.04 2.12 2.35 3dpsA1 VAL 1242 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 3dpsA1 VAL 1242 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 3dpsA1 LYS 1243 H 0.02 0.55 -0.12 -0.55 8.42 8.32 3dpsA1 LYS 1243 HA 0.00 0.02 0.44 -0.75 4.32 4.03 3dpsA1 LYS 1243 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 3dpsA1 LYS 1243 HB3 0.06 0.11 0.16 -0.04 1.79 2.08 3dpsA1 LYS 1243 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 3dpsA1 LYS 1243 HG3 0.01 -0.02 0.04 -0.04 1.46 1.46 3dpsA1 LYS 1243 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 3dpsA1 LYS 1243 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 3dpsA1 LYS 1243 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 3dpsA1 LYS 1243 HE3 0.08 -0.02 -0.02 -0.04 2.99 3.00 3dpsA1 ILE 1244 H 0.02 0.57 -0.22 -0.55 8.25 8.08 3dpsA1 ILE 1244 HA -0.00 0.05 0.30 -0.75 4.18 3.78 3dpsA1 ILE 1244 HB 0.01 0.10 0.11 -0.04 1.89 2.06 3dpsA1 ILE 1244 HG12 -0.01 0.04 -0.18 -0.04 1.49 1.30 3dpsA1 ILE 1244 HG13 0.01 0.16 0.02 -0.04 1.21 1.36 3dpsA1 ILE 1244 HG23 -0.01 -0.05 -0.21 -0.04 0.93 0.62 3dpsA1 ILE 1244 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.70 3dpsA1 VAL 1245 H 0.00 0.54 -0.16 -0.55 8.24 8.07 3dpsA1 VAL 1245 HA -0.00 -0.01 0.27 -0.75 4.13 3.63 3dpsA1 VAL 1245 HB 0.00 0.04 0.03 -0.04 2.12 2.16 3dpsA1 VAL 1245 HG13 -0.01 0.06 -0.08 -0.04 0.97 0.90 3dpsA1 VAL 1245 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 3dpsA1 VAL 1246 H -0.01 0.55 -0.20 -0.55 8.24 8.04 3dpsA1 VAL 1246 HA -0.01 0.01 0.43 -0.75 4.13 3.81 3dpsA1 VAL 1246 HB -0.01 0.12 0.11 -0.04 2.12 2.30 3dpsA1 VAL 1246 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.73 3dpsA1 VAL 1246 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 3dpsA1 GLU 1247 H -0.01 0.55 -0.15 -0.55 8.60 8.44 3dpsA1 GLU 1247 HA -0.01 0.02 0.43 -0.75 4.29 3.98 3dpsA1 GLU 1247 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 3dpsA1 GLU 1247 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.90 3dpsA1 GLU 1247 HG2 -0.00 0.17 0.06 -0.04 2.34 2.52 3dpsA1 GLU 1247 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3dpsA1 ALA 1248 H -0.01 0.58 -0.22 -0.55 8.40 8.21 3dpsA1 ALA 1248 HA -0.02 0.07 0.41 -0.75 4.34 4.05 3dpsA1 ALA 1248 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.23 3dpsA1 ALA 1249 H -0.01 0.55 -0.25 -0.55 8.40 8.14 3dpsA1 ALA 1249 HA -0.02 -0.03 0.24 -0.75 4.34 3.78 3dpsA1 ALA 1249 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 3dpsA1 ARG 1250 H -0.01 0.42 -0.45 -0.55 8.46 7.86 3dpsA1 ARG 1250 HA -0.01 0.00 0.30 -0.75 4.34 3.88 3dpsA1 ARG 1250 HB2 -0.01 0.05 0.09 -0.04 1.90 1.98 3dpsA1 ARG 1250 HB3 -0.01 0.19 0.07 -0.04 1.80 2.01 3dpsA1 ARG 1250 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 3dpsA1 ARG 1250 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.56 3dpsA1 ARG 1250 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3dpsA1 ARG 1250 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.11 3dpsA1 ARG 1251 H -0.02 0.45 -0.45 -0.55 8.46 7.90 3dpsA1 ARG 1251 HA -0.01 0.08 0.56 -0.75 4.34 4.21 3dpsA1 ARG 1251 HB2 -0.02 0.10 0.08 -0.04 1.90 2.01 3dpsA1 ARG 1251 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.76 3dpsA1 ARG 1251 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.54 3dpsA1 ARG 1251 HG3 -0.02 0.11 -0.00 -0.04 1.67 1.71 3dpsA1 ARG 1251 HD2 -0.03 0.04 0.05 -0.04 3.22 3.24 3dpsA1 ARG 1251 HD3 -0.03 -0.09 0.00 -0.04 3.22 3.06 3dpsA1 LEU 1252 H -0.01 0.49 -0.42 -0.55 8.37 7.88 3dpsA1 LEU 1252 HA -0.01 0.14 0.77 -0.75 4.35 4.49 3dpsA1 LEU 1252 HB2 -0.02 0.08 -0.01 -0.04 1.64 1.65 3dpsA1 LEU 1252 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 3dpsA1 LEU 1252 HG -0.02 0.08 -0.28 -0.04 1.64 1.37 3dpsA1 LEU 1252 HD13 -0.02 -0.03 -0.23 -0.04 0.93 0.61 3dpsA1 LEU 1252 HD23 -0.02 0.02 -0.26 -0.04 0.89 0.58 3dpsA1 LEU 1253 H -0.01 0.23 -0.36 -0.55 8.37 7.69 3dpsA1 LEU 1253 HA -0.02 0.09 0.12 -0.75 4.35 3.80 3dpsA1 LEU 1253 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 3dpsA1 LEU 1253 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 3dpsA1 LEU 1253 HG -0.01 0.32 -0.05 -0.04 1.64 1.86 3dpsA1 LEU 1253 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3dpsA1 LEU 1253 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.69